methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate

• ChemBase ID: 97977
• Molecular Formular: C6H7BrClF3O2
• Molecular Mass: 283.4707896
• Monoisotopic Mass: 281.9270038
• SMILES: O=C(OC)CCC(C(Br)(F)F)(Cl)F
• Canonical SMILES: COC(=O)CCC(C(Br)(F)F)(Cl)F
• InChI: InChI=1S/C6H7BrClF3O2/c1-13-4(12)2-3-5(8,9)6(7,10)11/h2-3H2,1H3
• InChIKey: YSFYJBUDNLGNCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate
• IUPAC Traditional name: methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate
• Synonyms: Methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate

Database IDs

• PubChem SID: 162105048
• PubChem CID: 51342036

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5386004
• LogD (pH = 7.4): 2.5386004
• Log P: 2.5386004
• Molar Refractivity: 45.0674 cm^3
• Polarizability: 17.384378 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant