N-[4-amino-3-(trifluoromethyl)phenyl]-2-fluorobenzamide

• ChemBase ID: 257943
• Molecular Formular: C14H10F4N2O
• Molecular Mass: 298.2356128
• Monoisotopic Mass: 298.07292583
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)c2c(F)cccc2)c1)N
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C14H10F4N2O/c15-11-4-2-1-3-9(11)13(21)20-8-5-6-12(19)10(7-8)14(16,17)18/h1-7H,19H2,(H,20,21)
• InChIKey: MDAIYWARQVPUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09044305
• PubChem SID: 164313853
• PubChem CID: 16771993

CALCULATED PROPERTIES

• Acid pKa: 11.1959095
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2566583
• LogD (pH = 7.4): 3.2566879
• Log P: 3.256755
• Molar Refractivity: 72.482 cm^3
• Polarizability: 24.975416 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.554

Product Information

• Purity: 95%