2-{1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-2-yl}ethan-1-ol

• ChemBase ID: 488383
• Molecular Formular: C13H17ClFNO
• Molecular Mass: 257.7315832
• Monoisotopic Mass: 257.09827007
• SMILES: N1(Cc2cc(c(cc2)Cl)F)C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C13H17ClFNO/c14-12-4-3-10(8-13(12)15)9-16-6-1-2-11(16)5-7-17/h3-4,8,11,17H,1-2,5-7,9H2
• InChIKey: XBDUBTFBMYRHGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-2-yl}ethanol
• Synonyms: 2-[1-(4-chloro-3-fluorobenzyl)pyrrolidin-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.924108
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23479687
• LogD (pH = 7.4): 1.9619892
• Log P: 2.4968114
• Molar Refractivity: 67.9908 cm^3
• Polarizability: 26.203053 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.26
• LOG S: -2.0
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4