3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]pyrrolidin-3-ol

• ChemBase ID: 422709
• Molecular Formular: C13H17F3N2O
• Molecular Mass: 274.2820896
• Monoisotopic Mass: 274.12929783
• SMILES: C(c1c(CNCC2(CCNC2)O)cccc1)(F)(F)F
• Canonical SMILES: OC1(CNCc2ccccc2C(F)(F)F)CNCC1
• InChI: InChI=1S/C13H17F3N2O/c14-13(15,16)11-4-2-1-3-10(11)7-18-9-12(19)5-6-17-8-12/h1-4,17-19H,5-9H2
• InChIKey: SDCSSRVJKCNTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: 3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]pyrrolidin-3-ol
• Synonyms: 3-({[2-(trifluoromethyl)benzyl]amino}methyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0246315
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.1254888
• LogD (pH = 7.4): -2.161941
• Log P: 1.2269083
• Molar Refractivity: 66.7526 cm^3
• Polarizability: 25.372974 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.97
• LOG S: -1.02
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5