2-[1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]benzoic acid

• ChemBase ID: 598418
• Molecular Formular: C15H18F3NO2
• Molecular Mass: 301.3041296
• Monoisotopic Mass: 301.12896348
• SMILES: c1(c(C2CN(CC2)CCCC(F)(F)F)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)CCCC(F)(F)F
• InChI: InChI=1S/C15H18F3NO2/c16-15(17,18)7-3-8-19-9-6-11(10-19)12-4-1-2-5-13(12)14(20)21/h1-2,4-5,11H,3,6-10H2,(H,20,21)
• InChIKey: IHQWZYMGDOMOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]benzoic acid
• IUPAC Traditional name: 2-[1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]benzoic acid
• Synonyms: 2-[1-(4,4,4-trifluorobutyl)-3-pyrrolidinyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6652064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53313345
• LogD (pH = 7.4): 0.5277954
• Log P: 0.5364111
• Molar Refractivity: 74.0088 cm^3
• Polarizability: 27.389347 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -3.98
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6