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

• ChemBase ID: 45465
• Molecular Formular: C11H15FN2O
• Molecular Mass: 210.2480032
• Monoisotopic Mass: 210.11684133
• SMILES: C(=O)(Nc1cc(c(cc1)F)N)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccc(c(c1)N)F)C
• InChI: InChI=1S/C11H15FN2O/c1-7(2)5-11(15)14-8-3-4-9(12)10(13)6-8/h3-4,6-7H,5,13H2,1-2H3,(H,14,15)
• InChIKey: GFBSQEZIAQMQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09049633
• PubChem SID: 162050228
• PubChem CID: 16777184

CALCULATED PROPERTIES

• Acid pKa: 14.360781
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9566629
• LogD (pH = 7.4): 1.9568533
• Log P: 1.9568558
• Molar Refractivity: 59.6143 cm^3
• Polarizability: 21.549534 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