3-amino-4-fluoro-N-(2-phenylethyl)benzamide

• ChemBase ID: 123771
• Molecular Formular: C15H15FN2O
• Molecular Mass: 258.2908032
• Monoisotopic Mass: 258.11684133
• SMILES: C(=O)(c1cc(c(cc1)F)N)NCCc1ccccc1
• Canonical SMILES: O=C(c1ccc(c(c1)N)F)NCCc1ccccc1
• InChI: InChI=1S/C15H15FN2O/c16-13-7-6-12(10-14(13)17)15(19)18-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,17H2,(H,18,19)
• InChIKey: GMTXSUVTCFBKTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-fluoro-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 3-amino-4-fluoro-N-(2-phenylethyl)benzamide
• Synonyms: 3-amino-4-fluoro-N-phenethylbenzamide

Database IDs

• PubChem SID: 162218124
• PubChem CID: 39359591

CALCULATED PROPERTIES

• Acid pKa: 14.904397
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3744338
• LogD (pH = 7.4): 2.374472
• Log P: 2.3744724
• Molar Refractivity: 74.3175 cm^3
• Polarizability: 27.232145 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true