5-benzoyl-4-(trifluoromethyl)-1,3-thiazol-2-amine

• ChemBase ID: 254666
• Molecular Formular: C11H7F3N2OS
• Molecular Mass: 272.2462896
• Monoisotopic Mass: 272.02311851
• SMILES: c1(c(sc(n1)N)C(=O)c1ccccc1)C(F)(F)F
• Canonical SMILES: Nc1nc(c(s1)C(=O)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2OS/c12-11(13,14)9-8(18-10(15)16-9)7(17)6-4-2-1-3-5-6/h1-5H,(H2,15,16)
• InChIKey: GXUAMKMZEBBTJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-benzoyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
• Synonyms: [2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl](phenyl)methanone

Database IDs

• MDL Number: MFCD09040697
• PubChem SID: 164310576
• PubChem CID: 14272722

CALCULATED PROPERTIES

• Acid pKa: 15.36803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3428423
• LogD (pH = 7.4): 3.3428538
• Log P: 3.342854
• Molar Refractivity: 61.4014 cm^3
• Polarizability: 22.185556 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.592

Product Information

• Purity: 95%