| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 6th, 2004 | 8 | Yes |
(RS)-1-[3-(Trifluoromethyl)Phenyl]Ethylamine
1,3-(Hexafluoro-2-Hydroxyisopropyl)Benzene [802-93-7]
1,3-Bis(Trifluoromethyl)benzene[402-31-3]; (a,a,a,a,'a,'a,'-Hexafluoro-m-xylene)
1,3-Dimethylbenzene; 1,3-Xylene; 108-38-3; C07208; m-Xylene
1,3-dimethylbenzene; m-xylene; meta-xylene; xylol
1,3-Dimethylbenzol; 3-xylene; m-Xylol; m-dimethylbenzene; m-methyltoluene; meta-xylene
2-(Trifluoromethyl)Phenethyl Alcohol [94022-96-5]
2-[3-(Trifluomethyl)Phenyl]Ethylamine [52516-30-0]; (3(2-Aminoethyl)benzotrifluoride)
3-(Difluoromethoxy)Aniline [22236-08-4]
3-(Difluoromethoxy)Benzyl Bromide [72768-95-7]
3-(Difluoromethoxy)Benzylamine
3-(Difluoromethoxy)Phenylacetonitrile
3-(Trifluoromehtyl)Phenylhydrazine Hydrochloride
3-(Trifluoromethoxy)Benzeneboronic Acid [179113-90-7]
3-(Trifluoromethoxy)Benzenesulfonyl Chloride [220227-84-9]
3-(Trifluoromethoxy)Benzyl Alcohol [50823-90-0]
3-(Trifluoromethoxy)Benzyl Bromide [159689-88-0]
3-(Trifluoromethoxy)Benzylamine[93071-75-1]
3-(Trifluoromethoxy)Phenylacetonitrile [108307-56-8]
3-(Trifluoromethoxy)Phenylaetic Acid [203302-97-0]
3-(Trifluoromethyl)Acetanilide[351-36-0]; (3-Acetamidobenzotrifluoride)
3-(Trifluoromethyl)Benzeneboronic Acid [1423-26-3]
3-(Trifluoromethyl)Benzenesulfonyl Chloride [777-44-6]
3-(Trifluoromethyl)Benzoyl Acetonitrile [27328-86-5]
3-(Trifluoromethyl)Benzyl Chloride [85301-66-2]; (3-(Dichloromethyl)benzotrifluoride)
3-(Trifluoromethyl)Phenoxyacetonitrile [2145-31-5]
3-(Trifluoromethyl)Phenylhydrazine [368-78-5]
3-(Trifluoromethyl)Styrene [402-24-4]
3-(Trifluoromethylthio)Phenyl Acetonitrile
3-(Trifluoromethylthio)Phenylacetic Acid
3-Methylbenzotrifluoride [401-79-6]; (3-(Trifluoromethyl)toluene)
3-Tetrafluoroethoxytoluene [1737-10-6]
m-Xylene (1mg/ml in Methanol) [for Water Analysis]
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.81 | 5.83 | -2.06 | 0 | 0 | 0 | 0 | 106.168 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 47? | Alfa-Aesar |
| Melting_Point | 47° | Alfa-Aesar |
| Mp [°C] | 48 | Acros Organics |
| Boiling_Point | 138-139? | Alfa-Aesar |
| Boiling_Point | 138-139° | Alfa-Aesar |
| BP [°C] | 139 | Acros Organics |
| Patent Database Links | EP0781775; EP0853977; EP1125907; EP1422213; EP1428813; EP1454899; EP1604975; US2003236406; US2005119349; US2005154057; US2005192337; US2006014814; US2007213365; WO2005037784; WO2005113533; WO2005121115; WO2006046043; WO2006060730; WO2006119853; WO20071214 | ChEBI |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H312: Harmful in contact with skin; H332: Harmful if inhaled; H226: Flammable liquid and vapor | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P210: Keep away from heat | Acros Organics |
| R phrase | R10: Flammable. | Acros Organics |
| R phrase | R10: Flammable.; R20/21: Harmful by inhalation and in contact with skin.; R38: Irritating to skin. | Acros Organics |
| S phrase | S25: Avoid contact with eyes. | Acros Organics |
| UniProt Database Links | TTGA_PSEPT; TTGB_PSEPT; TTGC_PSEPT; TTGD_PSEPT; TTGE_PSEPT; TTGF_PSEPT | ChEBI |
| PUBCHEM_PATENT_ID | US4150115; US4228259; US4314807; US4362528 | IBM Patent Data |
| Target | Vascular endothelial growth factor A(P15692)&Transcription factor p65(Q04206)&Peroxisome proliferator-activated receptor gamma(P37231)&Cholesterol 7-alpha-monooxygenase(P22680) | Herbal Ingredients Targets |
| PUBCHEM_PATENT_ID | WO1998006727A1; WO1998006728A1; WO2000069870A1 | IBM Patent Data |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES-10-E | Acetylcholinesterase (cluster #10 Of 12), Eukaryotic | Eukaryotes | 4900 | 0.93 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES_HUMAN | P22303 | Acetylcholinesterase, Human | 1.99526231 | 1.52 | Binding ≤ 1μM |
| ACES_HUMAN | P22303 | Acetylcholinesterase, Human | 1.99526231 | 1.52 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Neurotransmitter Clearance In The Synaptic Cleft | |
| Synthesis of PC | |
| Synthesis, secretion, and deacylation of Ghrelin |
No pre-computed analogs available. Try a structural similarity search.