N-(3-amino-4-fluorophenyl)propanamide

• ChemBase ID: 45445
• Molecular Formular: C9H11FN2O
• Molecular Mass: 182.1948432
• Monoisotopic Mass: 182.0855412
• SMILES: c1(cc(NC(=O)CC)ccc1F)N
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)N)F
• InChI: InChI=1S/C9H11FN2O/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3,(H,12,13)
• InChIKey: KWNAATHIGQAOBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-fluorophenyl)propanamide
• IUPAC Traditional name: N-(3-amino-4-fluorophenyl)propanamide
• Synonyms: N-(3-Amino-4-fluorophenyl)propanamide

Database IDs

• CAS Number: 866023-55-4
• MDL Number: MFCD09047508
• PubChem SID: 162050208
• PubChem CID: 16775088

CALCULATED PROPERTIES

• Acid pKa: 14.3875475
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2251052
• LogD (pH = 7.4): 1.2252659
• Log P: 1.225268
• Molar Refractivity: 50.4647 cm^3
• Polarizability: 17.888159 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false