{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methanamine hydrochloride

• ChemBase ID: 97484
• Molecular Formular: C11H10ClF3N2S
• Molecular Mass: 294.7237096
• Monoisotopic Mass: 294.02053167
• SMILES: n1c(c2ccc(cc2)C(F)(F)F)scc1CN.Cl
• Canonical SMILES: NCc1csc(n1)c1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C11H9F3N2S.ClH/c12-11(13,14)8-3-1-7(2-4-8)10-16-9(5-15)6-17-10;/h1-4,6H,5,15H2;1H
• InChIKey: FWELHPZJURGPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methanamine hydrochloride
• IUPAC Traditional name: {2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methanamine hydrochloride
• Synonyms: 4-(Aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole hydrochloride; 4-[4-(Aminomethyl)-1,3-thiazol-2-yl]benzotrifluoride hydrochloride; {2-[4-(Trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methylamine hydrochloride 95%

Database IDs

• CAS Number: 690632-10-1
• MDL Number: MFCD05865137
• PubChem SID: 162084091
• PubChem CID: 2794764

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16877562
• LogD (pH = 7.4): 1.8313725
• Log P: 2.7418976
• Molar Refractivity: 70.2929 cm^3
• Polarizability: 22.820957 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261.5-267°C

Safety Information

• Storage Warning: Irritant