5-{[3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 262112
• Molecular Formular: C11H10ClF3N2S
• Molecular Mass: 294.7237096
• Monoisotopic Mass: 294.02053167
• SMILES: c1(ncc(s1)Cc1cc(C(F)(F)F)ccc1)N.Cl
• Canonical SMILES: Nc1ncc(s1)Cc1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C11H9F3N2S.ClH/c12-11(13,14)8-3-1-2-7(4-8)5-9-6-16-10(15)17-9;/h1-4,6H,5H2,(H2,15,16);1H
• InChIKey: YHFJPASFHWPGIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 5-{[3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-amine hydrochloride
• Synonyms: 5-{[3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD12913072
• PubChem SID: 164318022
• PubChem CID: 45791973

CALCULATED PROPERTIES

• Acid pKa: 17.43421
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3942802
• LogD (pH = 7.4): 3.5861862
• Log P: 3.5894446
• Molar Refractivity: 61.0891 cm^3
• Polarizability: 21.776703 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.179

Product Information

• Purity: 95%