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

• ChemBase ID: 23303
• Molecular Formular: C12H17FN2O
• Molecular Mass: 224.2745832
• Monoisotopic Mass: 224.13249139
• SMILES: c1(NC(=O)CCCCC)cc(N)ccc1F
• Canonical SMILES: CCCCCC(=O)Nc1cc(N)ccc1F
• InChI: InChI=1S/C12H17FN2O/c1-2-3-4-5-12(16)15-11-8-9(14)6-7-10(11)13/h6-8H,2-5,14H2,1H3,(H,15,16)
• InChIKey: ZWLJIXMVXOOHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997419
• PubChem SID: 160986610
• PubChem CID: 28306753

CALCULATED PROPERTIES

• Acid pKa: 11.908439
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5536976
• LogD (pH = 7.4): 2.5588944
• Log P: 2.558974
• Molar Refractivity: 64.2677 cm^3
• Polarizability: 23.383142 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false