N-(5-amino-2-fluorophenyl)-3-phenylpropanamide

• ChemBase ID: 23227
• Molecular Formular: C15H15FN2O
• Molecular Mass: 258.2908032
• Monoisotopic Mass: 258.11684133
• SMILES: c1(NC(=O)CCc2ccccc2)cc(N)ccc1F
• Canonical SMILES: O=C(Nc1cc(N)ccc1F)CCc1ccccc1
• InChI: InChI=1S/C15H15FN2O/c16-13-8-7-12(17)10-14(13)18-15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9,17H2,(H,18,19)
• InChIKey: ZTMWJBZFXASLCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-3-phenylpropanamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-3-phenylpropanamide

Database IDs

• MDL Number: MFCD09728028
• PubChem SID: 160986534
• PubChem CID: 16781330

CALCULATED PROPERTIES

• Acid pKa: 11.899321
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7984116
• LogD (pH = 7.4): 2.8035614
• Log P: 2.8036406
• Molar Refractivity: 75.1607 cm^3
• Polarizability: 27.436033 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false