3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 36244
• Molecular Formular: C17H21FN2O3
• Molecular Mass: 320.3586432
• Monoisotopic Mass: 320.15362076
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(c2ccc(cc2)F)CC1)(C)C
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)C1C(C1(C)C)C(=O)O
• InChI: InChI=1S/C17H21FN2O3/c1-17(2)13(14(17)16(22)23)15(21)20-9-7-19(8-10-20)12-5-3-11(18)4-6-12/h3-6,13-14H,7-10H2,1-2H3,(H,22,23)
• InChIKey: RHQLLBUXAVBDGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• Synonyms: 3-{[4-(4-Fluorophenyl)piperazin-1-yl]carbonyl}-2,2-dimethylcyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD12027533
• PubChem SID: 160999551
• PubChem CID: 25219919

CALCULATED PROPERTIES

• Acid pKa: 4.3144803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62844956
• LogD (pH = 7.4): -1.0998082
• Log P: 1.6501197
• Molar Refractivity: 83.6871 cm^3
• Polarizability: 31.72199 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false