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

• ChemBase ID: 23307
• Molecular Formular: C14H21FN2O
• Molecular Mass: 252.3277432
• Monoisotopic Mass: 252.16379152
• SMILES: c1(NC(=O)CCCCCCC)cc(N)ccc1F
• Canonical SMILES: CCCCCCCC(=O)Nc1cc(N)ccc1F
• InChI: InChI=1S/C14H21FN2O/c1-2-3-4-5-6-7-14(18)17-13-10-11(16)8-9-12(13)15/h8-10H,2-7,16H2,1H3,(H,17,18)
• InChIKey: YDVUYRNEZJEGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997423
• PubChem SID: 160986614
• PubChem CID: 43125170

CALCULATED PROPERTIES

• Acid pKa: 11.908439
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4428349
• LogD (pH = 7.4): 3.4480317
• Log P: 3.4481113
• Molar Refractivity: 73.4697 cm^3
• Polarizability: 27.055676 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false