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

• ChemBase ID: 36243
• Molecular Formular: C17H21FN2O3
• Molecular Mass: 320.3586432
• Monoisotopic Mass: 320.15362076
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(c2c(F)cccc2)CC1)(C)C
• Canonical SMILES: OC(=O)C1C(C1(C)C)C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C17H21FN2O3/c1-17(2)13(14(17)16(22)23)15(21)20-9-7-19(8-10-20)12-6-4-3-5-11(12)18/h3-6,13-14H,7-10H2,1-2H3,(H,22,23)
• InChIKey: JNDLTSPAFDKPHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027532
• PubChem SID: 160999550
• PubChem CID: 25219918

CALCULATED PROPERTIES

• Acid pKa: 4.1325355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50484645
• LogD (pH = 7.4): -1.1906164
• Log P: 1.8876125
• Molar Refractivity: 83.6871 cm^3
• Polarizability: 31.72323 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