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

• ChemBase ID: 23243
• Molecular Formular: C10H13FN2O
• Molecular Mass: 196.2214232
• Monoisotopic Mass: 196.10119127
• SMILES: c1(NC(=O)CCC)cc(N)ccc1F
• Canonical SMILES: CCCC(=O)Nc1cc(N)ccc1F
• InChI: InChI=1S/C10H13FN2O/c1-2-3-10(14)13-9-6-7(12)4-5-8(9)11/h4-6H,2-3,12H2,1H3,(H,13,14)
• InChIKey: XJDDQFHKPOHZBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09807943
• PubChem SID: 160986550
• PubChem CID: 20118630

CALCULATED PROPERTIES

• Acid pKa: 11.9087105
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6645602
• LogD (pH = 7.4): 1.669757
• Log P: 1.6698366
• Molar Refractivity: 55.0657 cm^3
• Polarizability: 19.717241 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false