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

• ChemBase ID: 560649
• Molecular Formular: C16H16F2N2O
• Molecular Mass: 290.3078464
• Monoisotopic Mass: 290.12306958
• SMILES: c1(Oc2c(c(CN3CCCC3)ccc2)F)ncccc1F
• Canonical SMILES: Fc1c(cccc1Oc1ncccc1F)CN1CCCC1
• InChI: InChI=1S/C16H16F2N2O/c17-13-6-4-8-19-16(13)21-14-7-3-5-12(15(14)18)11-20-9-1-2-10-20/h3-8H,1-2,9-11H2
• InChIKey: HLOTXHLQDXDMAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.953815
• Log P: 3.482916
• Molar Refractivity: 76.9719 cm^3
• Polarizability: 29.10305 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): 1.2285055

供应商提供(Chembridge)

• Log P: 2.38
• LOG S: -2.34
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0