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

• ChemBase ID: 45452
• Molecular Formular: C10H13FN2O
• Molecular Mass: 196.2214232
• Monoisotopic Mass: 196.10119127
• SMILES: N(C(=O)C(C)C)c1cc(N)ccc1F
• Canonical SMILES: CC(C(=O)Nc1cc(N)ccc1F)C
• InChI: InChI=1S/C10H13FN2O/c1-6(2)10(14)13-9-5-7(12)3-4-8(9)11/h3-6H,12H2,1-2H3,(H,13,14)
• InChIKey: HVYCJIRHRUICEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 926259-44-1
• MDL Number: MFCD09046132
• PubChem SID: 162050215
• PubChem CID: 16773766

CALCULATED PROPERTIES

• Acid pKa: 11.828019
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7629868
• LogD (pH = 7.4): 1.7681721
• Log P: 1.7682543
• Molar Refractivity: 55.0392 cm^3
• Polarizability: 19.717222 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