2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine

• ChemBase ID: 542439
• Molecular Formular: C17H16F4N2O
• Molecular Mass: 340.3153528
• Monoisotopic Mass: 340.11987602
• SMILES: C(c1cnc(Oc2c(c(CN3CCCC3)ccc2)F)cc1)(F)(F)F
• Canonical SMILES: Fc1c(cccc1CN1CCCC1)Oc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H16F4N2O/c18-16-12(11-23-8-1-2-9-23)4-3-5-14(16)24-15-7-6-13(10-22-15)17(19,20)21/h3-7,10H,1-2,8-9,11H2
• InChIKey: AZOPOQJCZKCRTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
• Synonyms: 2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9198895
• LogD (pH = 7.4): 3.6555378
• Log P: 4.218063
• Molar Refractivity: 82.7292 cm^3
• Polarizability: 30.546059 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -3.23
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4