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

• ChemBase ID: 254069
• Molecular Formular: C11H9F3N2OS
• Molecular Mass: 274.2621696
• Monoisotopic Mass: 274.03876858
• SMILES: c1(ncc(s1)Cc1ccc(OC(F)(F)F)cc1)N
• Canonical SMILES: Nc1ncc(s1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C11H9F3N2OS/c12-11(13,14)17-8-3-1-7(2-4-8)5-9-6-16-10(15)18-9/h1-4,6H,5H2,(H2,15,16)
• InChIKey: SRWPNXNORWHNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09051007
• PubChem SID: 164309979
• PubChem CID: 16778517

CALCULATED PROPERTIES

• Acid pKa: 17.438831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9466038
• LogD (pH = 7.4): 4.139429
• Log P: 4.142708
• Molar Refractivity: 58.1857 cm^3
• Polarizability: 22.558104 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.324

Product Information

• Purity: 95%