4,5,5,6,6-pentafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one

C8H4F8O — CID 87092096

IUPAC4,5,5,6,6-pentafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one
SMILESO=C1CC2(F)CC1(C(F)(F)F)C(F)(F)C2(F)F
InChIInChI=1S/C8H4F8O/c9-4-1-3(17)5(2-4,8(14,15)16)7(12,13)6(4,10)11/h1-2H2
InChIKeyZUYWHBQKGFQPQX-UHFFFAOYSA-N
MW268.10 g/mol
LogP2.89
Rot. Bonds

About 4,5,5,6,6-pentafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one

4,5,5,6,6-pentafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 87092096) has the molecular formula C8H4F8O and a molecular weight of 268.10 g/mol. Its IUPAC name is 4,5,5,6,6-pentafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name4,5,5,6,6-pentafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one
PubChem CID87092096
Molecular FormulaC8H4F8O
Molecular Weight268.10 g/mol
Exact Mass268.01
IUPAC Name4,5,5,6,6-pentafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one
SMILESO=C1CC2(F)CC1(C(F)(F)F)C(F)(F)C2(F)F
InChIInChI=1S/C8H4F8O/c9-4-1-3(17)5(2-4,8(14,15)16)7(12,13)6(4,10)11/h1-2H2
InChIKeyZUYWHBQKGFQPQX-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.10
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,5,6,6-pentafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 4,5,5,6,6-pentafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one (CID 87092096) is 4,5,5,6,6-pentafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 4,5,5,6,6-pentafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 4,5,5,6,6-pentafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one is O=C1CC2(F)CC1(C(F)(F)F)C(F)(F)C2(F)F.
What is the InChIKey of 4,5,5,6,6-pentafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is ZUYWHBQKGFQPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F8O/c9-4-1-3(17)5(2-4,8(14,15)16)7(12,13)6(4,10)11/h1-2H2.
What are the key properties of 4,5,5,6,6-pentafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one?
4,5,5,6,6-pentafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 268.10 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5,6,6-pentafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 87092096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).