2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-fluoropyridine

• ChemBase ID: 360073
• Molecular Formular: C16H15F3N2O
• Molecular Mass: 308.2983096
• Monoisotopic Mass: 308.11364777
• SMILES: c1(c(cc(cc1F)Oc1ncccc1F)F)CN1CCCC1
• Canonical SMILES: Fc1cc(cc(c1CN1CCCC1)F)Oc1ncccc1F
• InChI: InChI=1S/C16H15F3N2O/c17-13-4-3-5-20-16(13)22-11-8-14(18)12(15(19)9-11)10-21-6-1-2-7-21/h3-5,8-9H,1-2,6-7,10H2
• InChIKey: GRBSVZCBKSFPMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-fluoropyridine
• IUPAC Traditional name: 2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-fluoropyridine
• Synonyms: 2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-3-fluoropyridine

CALCULATED PROPERTIES

JChem

• Polarizability: 28.85121 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0702448
• LogD (pH = 7.4): 3.4659042
• Log P: 3.6256182
• Molar Refractivity: 77.1883 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -2.81