3-[(4-fluorophenyl)amino]propanamide

• ChemBase ID: 251862
• Molecular Formular: C9H11FN2O
• Molecular Mass: 182.1948432
• Monoisotopic Mass: 182.0855412
• SMILES: C(=O)(CCNc1ccc(F)cc1)N
• Canonical SMILES: NC(=O)CCNc1ccc(cc1)F
• InChI: InChI=1S/C9H11FN2O/c10-7-1-3-8(4-2-7)12-6-5-9(11)13/h1-4,12H,5-6H2,(H2,11,13)
• InChIKey: ONRYUHZLQGECAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)amino]propanamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)amino]propanamide
• Synonyms: 3-[(4-fluorophenyl)amino]propanamide

Database IDs

• MDL Number: MFCD07841704
• PubChem SID: 164307772
• PubChem CID: 7131947

CALCULATED PROPERTIES

• Acid pKa: 15.438251
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.40252063
• LogD (pH = 7.4): 0.49545518
• Log P: 0.49677932
• Molar Refractivity: 49.0744 cm^3
• Polarizability: 17.898935 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.064

Product Information

• Purity: 95%