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

• ChemBase ID: 254066
• Molecular Formular: C12H8F6N2S
• Molecular Mass: 326.2607392
• Monoisotopic Mass: 326.03123859
• SMILES: C(c1cc(C(F)(F)F)cc(c1)Cc1sc(nc1)N)(F)(F)F
• Canonical SMILES: FC(c1cc(Cc2cnc(s2)N)cc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C12H8F6N2S/c13-11(14,15)7-1-6(2-8(4-7)12(16,17)18)3-9-5-20-10(19)21-9/h1-2,4-5H,3H2,(H2,19,20)
• InChIKey: QFHJKQGGANUREI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09051004
• PubChem SID: 164309976
• PubChem CID: 16778514

CALCULATED PROPERTIES

• Acid pKa: 17.432228
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2725344
• LogD (pH = 7.4): 4.4640436
• Log P: 4.4672933
• Molar Refractivity: 67.0628 cm^3
• Polarizability: 23.331821 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.062

Product Information

• Purity: 95%