3,3,4,5,5,6,6-heptafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one

C8H2F10O — CID 87092097

IUPAC3,3,4,5,5,6,6-heptafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one
SMILESO=C1C(F)(F)C2(F)CC1(C(F)(F)F)C(F)(F)C2(F)F
InChIInChI=1S/C8H2F10O/c9-4-1-3(8(16,17)18,2(19)5(4,10)11)6(12,13)7(4,14)15/h1H2
InChIKeyBKBJJRIULSKCIX-UHFFFAOYSA-N
MW304.08 g/mol
LogP3.14
Rot. Bonds

About 3,3,4,5,5,6,6-heptafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one

3,3,4,5,5,6,6-heptafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 87092097) has the molecular formula C8H2F10O and a molecular weight of 304.08 g/mol. Its IUPAC name is 3,3,4,5,5,6,6-heptafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3,3,4,5,5,6,6-heptafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one
PubChem CID87092097
Molecular FormulaC8H2F10O
Molecular Weight304.08 g/mol
Exact Mass303.99
IUPAC Name3,3,4,5,5,6,6-heptafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one
SMILESO=C1C(F)(F)C2(F)CC1(C(F)(F)F)C(F)(F)C2(F)F
InChIInChI=1S/C8H2F10O/c9-4-1-3(8(16,17)18,2(19)5(4,10)11)6(12,13)7(4,14)15/h1H2
InChIKeyBKBJJRIULSKCIX-UHFFFAOYSA-N
XLogP3.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.08
LogP ≤ 53.14
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 3,3,4,5,5,6,6-heptafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3,3,4,5,5,6,6-heptafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one (CID 87092097) is 3,3,4,5,5,6,6-heptafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3,3,4,5,5,6,6-heptafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3,3,4,5,5,6,6-heptafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one is O=C1C(F)(F)C2(F)CC1(C(F)(F)F)C(F)(F)C2(F)F.
What is the InChIKey of 3,3,4,5,5,6,6-heptafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is BKBJJRIULSKCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F10O/c9-4-1-3(8(16,17)18,2(19)5(4,10)11)6(12,13)7(4,14)15/h1H2.
What are the key properties of 3,3,4,5,5,6,6-heptafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one?
3,3,4,5,5,6,6-heptafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 304.08 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,5,5,6,6-heptafluoro-1-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 87092097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).