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

• ChemBase ID: 276396
• Molecular Formular: C5H6ClF3N2S
• Molecular Mass: 218.6277496
• Monoisotopic Mass: 217.98923154
• SMILES: c1(nc(sc1)CN)C(F)(F)F.Cl
• Canonical SMILES: NCc1scc(n1)C(F)(F)F.Cl
• InChI: InChI=1S/C5H5F3N2S.ClH/c6-5(7,8)3-2-11-4(1-9)10-3;/h2H,1,9H2;1H
• InChIKey: OPAHSHSUYVNENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethyl)-1,3-thiazol-2-yl]methanamine hydrochloride
• IUPAC Traditional name: [4-(trifluoromethyl)-1,3-thiazol-2-yl]methanamine hydrochloride
• Synonyms: [4-(trifluoromethyl)-1,3-thiazol-2-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD19382177
• PubChem SID: 164332306
• PubChem CID: 54594170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.092475
• LogD (pH = 7.4): 0.58442837
• Log P: 1.0946723
• Molar Refractivity: 34.6685 cm^3
• Polarizability: 12.939862 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 0.437

Product Information

• Purity: 95%