methyl 2-fluoro-3-(trifluoromethyl)benzoate

• ChemBase ID: 180061
• Molecular Formular: C9H6F4O2
• Molecular Mass: 222.1363528
• Monoisotopic Mass: 222.03039231
• SMILES: C(=O)(c1c(c(ccc1)C(F)(F)F)F)OC
• Canonical SMILES: COC(=O)c1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C9H6F4O2/c1-15-8(14)5-3-2-4-6(7(5)10)9(11,12)13/h2-4H,1H3
• InChIKey: XOUMAABXMXACFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-fluoro-3-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 2-fluoro-3-(trifluoromethyl)benzoate
• Synonyms: 2-Fluoro-3-(trifluoromethyl)benzoic acid methyl ester

Database IDs

• CAS Number: 178748-05-5
• PubChem SID: 164235971
• PubChem CID: 18925654

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9972732
• LogD (pH = 7.4): 2.9972732
• Log P: 2.9972732
• Molar Refractivity: 44.2734 cm^3
• Polarizability: 15.945265 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true