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

C12H4F16 — CID 87104449

IUPAC6-ethenyl-2,2,3,3,4,5,5-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptane
SMILESC=CC1C(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/C12H4F16/c1-2-3-4(10(20,21)22)6(11(23,24)25,12(26,27)28)7(15,5(3,13)14)9(18,19)8(4,16)17/h2-3H,1H2
InChIKeyYONGHDTVCXCXNH-UHFFFAOYSA-N
MW452.13 g/mol
LogP6.09
Rot. Bonds1

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

6-ethenyl-2,2,3,3,4,5,5-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptane (PubChem CID 87104449) has the molecular formula C12H4F16 and a molecular weight of 452.13 g/mol. Its IUPAC name is 6-ethenyl-2,2,3,3,4,5,5-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name6-ethenyl-2,2,3,3,4,5,5-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptane
PubChem CID87104449
Molecular FormulaC12H4F16
Molecular Weight452.13 g/mol
Exact Mass452.01
IUPAC Name6-ethenyl-2,2,3,3,4,5,5-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptane
SMILESC=CC1C(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/C12H4F16/c1-2-3-4(10(20,21)22)6(11(23,24)25,12(26,27)28)7(15,5(3,13)14)9(18,19)8(4,16)17/h2-3H,1H2
InChIKeyYONGHDTVCXCXNH-UHFFFAOYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.13
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-2,2,3,3,4,5,5-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptane?
The IUPAC name of 6-ethenyl-2,2,3,3,4,5,5-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptane (CID 87104449) is 6-ethenyl-2,2,3,3,4,5,5-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 6-ethenyl-2,2,3,3,4,5,5-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 6-ethenyl-2,2,3,3,4,5,5-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptane is C=CC1C(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 6-ethenyl-2,2,3,3,4,5,5-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptane?
The InChIKey is YONGHDTVCXCXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F16/c1-2-3-4(10(20,21)22)6(11(23,24)25,12(26,27)28)7(15,5(3,13)14)9(18,19)8(4,16)17/h2-3H,1H2.
What are the key properties of 6-ethenyl-2,2,3,3,4,5,5-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptane?
6-ethenyl-2,2,3,3,4,5,5-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptane has a molecular weight of 452.13 g/mol, XLogP of 6.09, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-2,2,3,3,4,5,5-heptafluoro-1,7,7-tris(trifluoromethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 87104449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).