2-[2-(chloromethyl)phenyl]ethyl 4-fluorobenzoate

• ChemBase ID: 96195
• Molecular Formular: C16H14ClFO2
• Molecular Mass: 292.7325632
• Monoisotopic Mass: 292.06663559
• SMILES: O=C(c1ccc(cc1)F)OCCc1c(cccc1)CCl
• Canonical SMILES: ClCc1ccccc1CCOC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H14ClFO2/c17-11-14-4-2-1-3-12(14)9-10-20-16(19)13-5-7-15(18)8-6-13/h1-8H,9-11H2
• InChIKey: CVPBLAOXWZHVTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(chloromethyl)phenyl]ethyl 4-fluorobenzoate
• IUPAC Traditional name: 2-[2-(chloromethyl)phenyl]ethyl 4-fluorobenzoate
• Synonyms: 2-(chloromethyl)phenethyl 4-fluorobenzoate

Database IDs

• MDL Number: MFCD01570908
• PubChem SID: 162082844
• PubChem CID: 2781113

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.719801
• LogD (pH = 7.4): 4.719801
• Log P: 4.719801
• Molar Refractivity: 77.5342 cm^3
• Polarizability: 29.511795 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true