N-(3-amino-4-fluorophenyl)thiophene-2-carboxamide

• ChemBase ID: 45389
• Molecular Formular: C11H9FN2OS
• Molecular Mass: 236.2653632
• Monoisotopic Mass: 236.04196214
• SMILES: C(=O)(c1sccc1)Nc1cc(c(cc1)F)N
• Canonical SMILES: O=C(c1cccs1)Nc1ccc(c(c1)N)F
• InChI: InChI=1S/C11H9FN2OS/c12-8-4-3-7(6-9(8)13)14-11(15)10-2-1-5-16-10/h1-6H,13H2,(H,14,15)
• InChIKey: GVFWVVLFQGXCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-fluorophenyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(3-amino-4-fluorophenyl)thiophene-2-carboxamide
• Synonyms: N-(3-Amino-4-fluorophenyl)-2-thiophenecarboxamide

Database IDs

• MDL Number: MFCD09049102
• PubChem SID: 162050152
• PubChem CID: 16776656

CALCULATED PROPERTIES

• Acid pKa: 11.376835
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2916782
• LogD (pH = 7.4): 2.291743
• Log P: 2.2917879
• Molar Refractivity: 63.3982 cm^3
• Polarizability: 22.473158 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false