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

• ChemBase ID: 23281
• Molecular Formular: C16H17FN2O2
• Molecular Mass: 288.3167832
• Monoisotopic Mass: 288.12740601
• SMILES: C(=O)(Nc1cc(N)ccc1F)C(Oc1ccccc1)CC
• Canonical SMILES: CCC(C(=O)Nc1cc(N)ccc1F)Oc1ccccc1
• InChI: InChI=1S/C16H17FN2O2/c1-2-15(21-12-6-4-3-5-7-12)16(20)19-14-10-11(18)8-9-13(14)17/h3-10,15H,2,18H2,1H3,(H,19,20)
• InChIKey: WSBVDUAHXIXGPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997398
• PubChem SID: 160986588
• PubChem CID: 46735849

CALCULATED PROPERTIES

• Acid pKa: 11.089592
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.128273
• LogD (pH = 7.4): 3.1327791
• Log P: 3.1329224
• Molar Refractivity: 80.8178 cm^3
• Polarizability: 29.967884 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false