3,3,4,5,5,6,6-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptan-2-one

C10F16O — CID 87104455

IUPAC3,3,4,5,5,6,6-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptan-2-one
SMILESO=C1C(F)(F)C2(F)C(F)(F)C(F)(F)C1(C(F)(F)F)C2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10F16O/c11-3(12)1(27)2(8(18,19)20)4(9(21,22)23,10(24,25)26)5(3,13)7(16,17)6(2,14)15
InChIKeyLCFFLTXYLYAPQM-UHFFFAOYSA-N
MW440.08 g/mol
LogP4.86
Rot. Bonds

About 3,3,4,5,5,6,6-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptan-2-one

3,3,4,5,5,6,6-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 87104455) has the molecular formula C10F16O and a molecular weight of 440.08 g/mol. Its IUPAC name is 3,3,4,5,5,6,6-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3,3,4,5,5,6,6-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptan-2-one
PubChem CID87104455
Molecular FormulaC10F16O
Molecular Weight440.08 g/mol
Exact Mass439.97
IUPAC Name3,3,4,5,5,6,6-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptan-2-one
SMILESO=C1C(F)(F)C2(F)C(F)(F)C(F)(F)C1(C(F)(F)F)C2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10F16O/c11-3(12)1(27)2(8(18,19)20)4(9(21,22)23,10(24,25)26)5(3,13)7(16,17)6(2,14)15
InChIKeyLCFFLTXYLYAPQM-UHFFFAOYSA-N
XLogP4.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.08
LogP ≤ 54.86
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-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3,3,4,5,5,6,6-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptan-2-one (CID 87104455) is 3,3,4,5,5,6,6-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3,3,4,5,5,6,6-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3,3,4,5,5,6,6-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptan-2-one is O=C1C(F)(F)C2(F)C(F)(F)C(F)(F)C1(C(F)(F)F)C2(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,4,5,5,6,6-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is LCFFLTXYLYAPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10F16O/c11-3(12)1(27)2(8(18,19)20)4(9(21,22)23,10(24,25)26)5(3,13)7(16,17)6(2,14)15.
What are the key properties of 3,3,4,5,5,6,6-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptan-2-one?
3,3,4,5,5,6,6-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 440.08 g/mol, XLogP of 4.86, 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-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 87104455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).