2-{[3-(2,4-difluorophenyl)prop-2-yn-1-yl]oxy}oxane

• ChemBase ID: 95630
• Molecular Formular: C14H14F2O2
• Molecular Mass: 252.2565664
• Monoisotopic Mass: 252.09618613
• SMILES: O1C(OCC#Cc2ccc(cc2F)F)CCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)C#CCOC1CCCCO1
• InChI: InChI=1S/C14H14F2O2/c15-12-7-6-11(13(16)10-12)4-3-9-18-14-5-1-2-8-17-14/h6-7,10,14H,1-2,5,8-9H2
• InChIKey: NOKFQAFJMJGYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2,4-difluorophenyl)prop-2-yn-1-yl]oxy}oxane
• IUPAC Traditional name: 2-{[3-(2,4-difluorophenyl)prop-2-yn-1-yl]oxy}oxane
• Synonyms: 2-{[3-(2,4-difluorophenyl)prop-2-ynyl]oxy}tetrahydro-2H-pyran

Database IDs

• MDL Number: MFCD01935188
• PubChem SID: 162082279
• PubChem CID: 2780136

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5088377
• LogD (pH = 7.4): 3.5088377
• Log P: 3.5088377
• Molar Refractivity: 61.7233 cm^3
• Polarizability: 24.010544 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true