2,4,5-trifluorobenzoyl butanoate

• ChemBase ID: 180050
• Molecular Formular: C11H9F3O3
• Molecular Mass: 246.1825696
• Monoisotopic Mass: 246.05037881
• SMILES: C(=O)(CCC)OC(=O)c1c(cc(c(c1)F)F)F
• Canonical SMILES: CCCC(=O)OC(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C11H9F3O3/c1-2-3-10(15)17-11(16)6-4-8(13)9(14)5-7(6)12/h4-5H,2-3H2,1H3
• InChIKey: RDDGSDBBESZLNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trifluorobenzoyl butanoate
• IUPAC Traditional name: 2,4,5-trifluorobenzoyl butanoate
• Synonyms: Ethyl 2,4,5-trifluorobenzoyl acetate

Database IDs

• CAS Number: 98349-24-7
• PubChem SID: 164235960
• PubChem CID: 53484252

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3148654
• LogD (pH = 7.4): 3.3148654
• Log P: 3.3148654
• Molar Refractivity: 52.6296 cm^3
• Polarizability: 19.724873 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true