7-{[(4-fluorophenyl)methyl]amino}-8-methylnonanoic acid

• ChemBase ID: 130232
• Molecular Formular: C17H26FNO2
• Molecular Mass: 295.3922432
• Monoisotopic Mass: 295.1947573
• SMILES: Fc1ccc(cc1)CNC(CCCCCC(=O)O)C(C)C
• Canonical SMILES: OC(=O)CCCCCC(C(C)C)NCc1ccc(cc1)F
• InChI: InChI=1S/C17H26FNO2/c1-13(2)16(6-4-3-5-7-17(20)21)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19H,3-7,12H2,1-2H3,(H,20,21)
• InChIKey: YZYKBQUWMPUVEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(4-fluorophenyl)methyl]amino}-8-methylnonanoic acid
• IUPAC Traditional name: zafuleptine
• Synonyms: Zafuleptine

Database IDs

• CAS Number: 59209-97-1
• PubChem SID: 162224512
• PubChem CID: 68789
• Chemspider ID: 62029
• Unique Ingredient Identifier: E697IIC25J
• Wikipedia Title: Zafuleptine

CALCULATED PROPERTIES

• Acid pKa: 4.7461534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7870317
• LogD (pH = 7.4): 1.8432378
• Log P: 1.8424715
• Molar Refractivity: 82.2788 cm^3
• Polarizability: 32.271408 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true