N-(5-amino-2-fluorophenyl)-2-phenylacetamide

• ChemBase ID: 23249
• Molecular Formular: C14H13FN2O
• Molecular Mass: 244.2642232
• Monoisotopic Mass: 244.10119127
• SMILES: c1(NC(=O)Cc2ccccc2)cc(N)ccc1F
• Canonical SMILES: O=C(Nc1cc(N)ccc1F)Cc1ccccc1
• InChI: InChI=1S/C14H13FN2O/c15-12-7-6-11(16)9-13(12)17-14(18)8-10-4-2-1-3-5-10/h1-7,9H,8,16H2,(H,17,18)
• InChIKey: BXQBKPYNSGAUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09805165
• PubChem SID: 160986556
• PubChem CID: 18070986

CALCULATED PROPERTIES

• Acid pKa: 11.777843
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3537538
• LogD (pH = 7.4): 2.3589873
• Log P: 2.359072
• Molar Refractivity: 70.5597 cm^3
• Polarizability: 25.596132 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.298

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%