4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 276580
• Molecular Formular: C10H7F3N2S
• Molecular Mass: 244.2361896
• Monoisotopic Mass: 244.02820389
• SMILES: n1c(c2c(C(F)(F)F)cccc2)csc1N
• Canonical SMILES: Nc1scc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H7F3N2S/c11-10(12,13)7-4-2-1-3-6(7)8-5-16-9(14)15-8/h1-5H,(H2,14,15)
• InChIKey: UMOADFQOSPEYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02664027
• PubChem SID: 164332490
• PubChem CID: 3765360

CALCULATED PROPERTIES

• Acid pKa: 16.670183
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.384049
• LogD (pH = 7.4): 3.3981044
• Log P: 3.3982868
• Molar Refractivity: 56.178 cm^3
• Polarizability: 21.266243 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 3.226

Product Information

• Purity: 95%