2-amino-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide

• ChemBase ID: 269881
• Molecular Formular: C12H9F3N2OS
• Molecular Mass: 286.2728696
• Monoisotopic Mass: 286.03876858
• SMILES: c1(c(csc1N)c1ccc(C(F)(F)F)cc1)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)scc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2OS/c13-12(14,15)7-3-1-6(2-4-7)8-5-19-11(17)9(8)10(16)18/h1-5H,17H2,(H2,16,18)
• InChIKey: YUMBMNKMHSCEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide
• Synonyms: 2-amino-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxamide

Database IDs

• MDL Number: MFCD09940099
• PubChem SID: 164325791
• PubChem CID: 24701050

CALCULATED PROPERTIES

• Acid pKa: 15.516039
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.116472
• LogD (pH = 7.4): 3.116472
• Log P: 3.116472
• Molar Refractivity: 67.2124 cm^3
• Polarizability: 25.021063 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.528

Product Information

• Purity: 95%