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

• ChemBase ID: 254059
• Molecular Formular: C11H9F3N2S
• Molecular Mass: 258.2627696
• Monoisotopic Mass: 258.04385396
• SMILES: c1(ncc(s1)Cc1ccc(C(F)(F)F)cc1)N
• Canonical SMILES: FC(c1ccc(cc1)Cc1cnc(s1)N)(F)F
• InChI: InChI=1S/C11H9F3N2S/c12-11(13,14)8-3-1-7(2-4-8)5-9-6-16-10(15)17-9/h1-4,6H,5H2,(H2,15,16)
• InChIKey: QAXYHOZZNWVALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444646
• PubChem SID: 164309969
• PubChem CID: 16228111

CALCULATED PROPERTIES

• Acid pKa: 17.436043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3939042
• LogD (pH = 7.4): 3.586178
• Log P: 3.5894446
• Molar Refractivity: 61.0891 cm^3
• Polarizability: 21.776583 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%