5-{[4-chloro-3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 253104
• Molecular Formular: C11H8ClF3N2S
• Molecular Mass: 292.7078296
• Monoisotopic Mass: 292.00488161
• SMILES: c1(C(F)(F)F)c(ccc(c1)Cc1sc(nc1)N)Cl
• Canonical SMILES: Nc1ncc(s1)Cc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C11H8ClF3N2S/c12-9-2-1-6(4-8(9)11(13,14)15)3-7-5-17-10(16)18-7/h1-2,4-5H,3H2,(H2,16,17)
• InChIKey: WVNFYZJWHGLXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-chloro-3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-{[4-chloro-3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-amine
• Synonyms: 5-[4-chloro-3-(trifluoromethyl)benzyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD08691356
• PubChem SID: 164309014
• PubChem CID: 16227620

CALCULATED PROPERTIES

• Acid pKa: 17.434473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.998272
• LogD (pH = 7.4): 4.19023
• Log P: 4.193489
• Molar Refractivity: 65.8939 cm^3
• Polarizability: 23.77132 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 3.692

Product Information

• Purity: 95%