N-(4-aminophenyl)-4-fluorobenzamide

• ChemBase ID: 22620
• Molecular Formular: C13H11FN2O
• Molecular Mass: 230.2376432
• Monoisotopic Mass: 230.0855412
• SMILES: C(=O)(Nc1ccc(N)cc1)c1ccc(cc1)F
• Canonical SMILES: Nc1ccc(cc1)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C13H11FN2O/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,15H2,(H,16,17)
• InChIKey: GXGWMNAUQNALTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-4-fluorobenzamide
• IUPAC Traditional name: N-(4-aminophenyl)-4-fluorobenzamide
• Synonyms: N-(4-Aminophenyl)-4-fluorobenzamide

Database IDs

• MDL Number: MFCD01593475
• PubChem SID: 160985927
• PubChem CID: 10988055

CALCULATED PROPERTIES

• Acid pKa: 12.720716
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3707285
• LogD (pH = 7.4): 2.3788006
• Log P: 2.3789065
• Molar Refractivity: 66.5083 cm^3
• Polarizability: 23.733486 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