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

• ChemBase ID: 95629
• Molecular Formular: C14H14ClFO2
• Molecular Mass: 268.7111632
• Monoisotopic Mass: 268.06663559
• SMILES: O1C(OCC#Cc2ccc(c(c2)Cl)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1Cl)C#CCOC1CCCCO1
• InChI: InChI=1S/C14H14ClFO2/c15-12-10-11(6-7-13(12)16)4-3-9-18-14-5-1-2-8-17-14/h6-7,10,14H,1-2,5,8-9H2
• InChIKey: HJKBOUJTDYKEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01935187
• PubChem SID: 162082278
• PubChem CID: 2780133

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9701803
• LogD (pH = 7.4): 3.9701803
• Log P: 3.9701803
• Molar Refractivity: 66.3117 cm^3
• Polarizability: 26.214376 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true