4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate

• ChemBase ID: 98986
• Molecular Formular: C8H10F6O2
• Molecular Mass: 252.1542192
• Monoisotopic Mass: 252.05849888
• SMILES: FC(F)(F)CCC(=O)OCCCC(F)(F)F
• Canonical SMILES: O=C(CCC(F)(F)F)OCCCC(F)(F)F
• InChI: InChI=1S/C8H10F6O2/c9-7(10,11)3-1-5-16-6(15)2-4-8(12,13)14/h1-5H2
• InChIKey: OOKAMCOYHHGELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate
• IUPAC Traditional name: 4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate
• Synonyms: 4,4,4-Trifluorobutyl 4,4,4-trifluorobutyrate; 4,4,4-Trifluorobutyl 4,4,4-trifluorobutanoate

Database IDs

• CAS Number: 885276-39-1
• PubChem SID: 162085291
• PubChem CID: 45075684

CALCULATED PROPERTIES

• Acid pKa: 19.204983
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.771875
• LogD (pH = 7.4): 2.771875
• Log P: 2.771875
• Molar Refractivity: 42.0809 cm^3
• Polarizability: 15.727866 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant