1,1,1,2,4,4,4-heptafluorobutane

• ChemBase ID: 95792
• Molecular Formular: C4H3F7
• Molecular Mass: 184.0554424
• Monoisotopic Mass: 184.01229764
• SMILES: FC(F)(F)C(CC(F)(F)F)F
• Canonical SMILES: FC(C(F)(F)F)CC(F)(F)F
• InChI: InChI=1S/C4H3F7/c5-2(4(9,10)11)1-3(6,7)8/h2H,1H2
• InChIKey: KPIWBTHJFIZHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,4,4,4-heptafluorobutane
• IUPAC Traditional name: 1,1,1,2,4,4,4-heptafluorobutane
• Synonyms: 1,1,1,2,4,4,4-Heptafluorobutane; 1,1,1,2,4,4,4-Heptafluorobutane

Database IDs

• MDL Number: MFCD03094219
• PubChem SID: 162082441
• PubChem CID: 2778268

CALCULATED PROPERTIES

• Acid pKa: 19.41418
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3786876
• LogD (pH = 7.4): 2.3786876
• Log P: 2.3786876
• Molar Refractivity: 21.5914 cm^3
• Polarizability: 8.061196 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant