(1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase ID: 556873
• Molecular Formular: C13H17F3N2O
• Molecular Mass: 274.2820896
• Monoisotopic Mass: 274.12929783
• SMILES: C(Oc1c(CN2CC(CC2)CN)cccc1)(F)(F)F
• Canonical SMILES: NCC1CCN(C1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C13H17F3N2O/c14-13(15,16)19-12-4-2-1-3-11(12)9-18-6-5-10(7-17)8-18/h1-4,10H,5-9,17H2
• InChIKey: MANCHPRTWFFCOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC Traditional name: (1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)methanamine
• Synonyms: ({1-[2-(trifluoromethoxy)benzyl]pyrrolidin-3-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7551583
• LogD (pH = 7.4): -0.07930518
• Log P: 2.6145208
• Molar Refractivity: 63.171 cm^3
• Polarizability: 25.443 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -2.03
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4