1,2,2,3,3,4,5,6,6-nonafluoro-4,7,7-tris(trifluoromethyl)bicyclo[3.1.1]heptane

C10F18 — CID 87967323

IUPAC1,2,2,3,3,4,5,6,6-nonafluoro-4,7,7-tris(trifluoromethyl)bicyclo[3.1.1]heptane
SMILESFC(F)(F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C1(F)C2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10F18/c11-2-1(8(20,21)22,9(23,24)25)3(12,5(2,14)15)6(16,17)7(18,19)4(2,13)10(26,27)28
InChIKeyIXAGCMAINVKMDG-UHFFFAOYSA-N
MW462.07 g/mol
LogP5.72
Rot. Bonds

About 1,2,2,3,3,4,5,6,6-nonafluoro-4,7,7-tris(trifluoromethyl)bicyclo[3.1.1]heptane

1,2,2,3,3,4,5,6,6-nonafluoro-4,7,7-tris(trifluoromethyl)bicyclo[3.1.1]heptane (PubChem CID 87967323) has the molecular formula C10F18 and a molecular weight of 462.07 g/mol. Its IUPAC name is 1,2,2,3,3,4,5,6,6-nonafluoro-4,7,7-tris(trifluoromethyl)bicyclo[3.1.1]heptane.

Molecular Properties

Compound Name1,2,2,3,3,4,5,6,6-nonafluoro-4,7,7-tris(trifluoromethyl)bicyclo[3.1.1]heptane
PubChem CID87967323
Molecular FormulaC10F18
Molecular Weight462.07 g/mol
Exact Mass461.97
IUPAC Name1,2,2,3,3,4,5,6,6-nonafluoro-4,7,7-tris(trifluoromethyl)bicyclo[3.1.1]heptane
SMILESFC(F)(F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C1(F)C2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10F18/c11-2-1(8(20,21)22,9(23,24)25)3(12,5(2,14)15)6(16,17)7(18,19)4(2,13)10(26,27)28
InChIKeyIXAGCMAINVKMDG-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.07
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,2,2,3,3,4,5,6,6-nonafluoro-4,7,7-tris(trifluoromethyl)bicyclo[3.1.1]heptane?
The IUPAC name of 1,2,2,3,3,4,5,6,6-nonafluoro-4,7,7-tris(trifluoromethyl)bicyclo[3.1.1]heptane (CID 87967323) is 1,2,2,3,3,4,5,6,6-nonafluoro-4,7,7-tris(trifluoromethyl)bicyclo[3.1.1]heptane.
What is the SMILES notation for 1,2,2,3,3,4,5,6,6-nonafluoro-4,7,7-tris(trifluoromethyl)bicyclo[3.1.1]heptane?
The canonical SMILES for 1,2,2,3,3,4,5,6,6-nonafluoro-4,7,7-tris(trifluoromethyl)bicyclo[3.1.1]heptane is FC(F)(F)C1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C1(F)C2(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,2,2,3,3,4,5,6,6-nonafluoro-4,7,7-tris(trifluoromethyl)bicyclo[3.1.1]heptane?
The InChIKey is IXAGCMAINVKMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10F18/c11-2-1(8(20,21)22,9(23,24)25)3(12,5(2,14)15)6(16,17)7(18,19)4(2,13)10(26,27)28.
What are the key properties of 1,2,2,3,3,4,5,6,6-nonafluoro-4,7,7-tris(trifluoromethyl)bicyclo[3.1.1]heptane?
1,2,2,3,3,4,5,6,6-nonafluoro-4,7,7-tris(trifluoromethyl)bicyclo[3.1.1]heptane has a molecular weight of 462.07 g/mol, XLogP of 5.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,5,6,6-nonafluoro-4,7,7-tris(trifluoromethyl)bicyclo[3.1.1]heptane is sourced from PubChem (CID 87967323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).