| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 16th, 2012 | 10 | No |
Popular Name: 3-Amino-4-mercaptobenzotrifluoride hydrochloride 3-Amino-4-mercaptobenzotrifluori…
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CAS Number: 4274-38-8
2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride
2-Amino-4-(trifluoromethyl)thiophenol hydrochloride
| 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) | 1.85 | 3.88 | -42.66 | 2 | 1 | -1 | 26 | 156.205 | 1 | ↓ |
| Mid Mid (pH 6-8) | 1.85 | 3.35 | -3.84 | 2 | 1 | 0 | 26 | 157.213 | 1 | ↓ |
| Mid Mid (pH 6-8) | 1.85 | 3.73 | -33.39 | 3 | 1 | 0 | 28 | 157.213 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 186-190? | Alfa-Aesar |
| Melting_Point | 186-190° | Alfa-Aesar |
No pre-computed analogs available. Try a structural similarity search.