methyl 2,4,5-trifluoro-3-methoxybenzoate

• ChemBase ID: 94260
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: O(C(=O)c1cc(c(c(c1F)OC)F)F)C
• Canonical SMILES: COC(=O)c1cc(F)c(c(c1F)OC)F
• InChI: InChI=1S/C9H7F3O3/c1-14-8-6(11)4(9(13)15-2)3-5(10)7(8)12/h3H,1-2H3
• InChIKey: WRNVSUJHRFXTKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4,5-trifluoro-3-methoxybenzoate
• IUPAC Traditional name: methyl 2,4,5-trifluoro-3-methoxybenzoate
• Synonyms: Methyl 3-methoxy-2,4,5-trifluorobenzoate

Database IDs

• CAS Number: 11281-65-5
• MDL Number: MFCD06658272
• PubChem SID: 162080915
• PubChem CID: 10656519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2471573
• LogD (pH = 7.4): 2.2471573
• Log P: 2.2471573
• Molar Refractivity: 45.1957 cm^3
• Polarizability: 16.728884 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true