4-(2,2-difluoroethenyl)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(trifluoromethyl)heptane

C11H6F16 — CID 58915554

IUPAC4-(2,2-difluoroethenyl)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(trifluoromethyl)heptane
SMILESFC(F)=CC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H6F16/c12-5(13)1-4(2-6(14,8(16,17)18)9(19,20)21)3-7(15,10(22,23)24)11(25,26)27/h1,4H,2-3H2
InChIKeyNMSKRTORHHFOJC-UHFFFAOYSA-N
MW442.14 g/mol
LogP6.83
Rot. Bonds5

About 4-(2,2-difluoroethenyl)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(trifluoromethyl)heptane

4-(2,2-difluoroethenyl)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(trifluoromethyl)heptane (PubChem CID 58915554) has the molecular formula C11H6F16 and a molecular weight of 442.14 g/mol. Its IUPAC name is 4-(2,2-difluoroethenyl)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(trifluoromethyl)heptane.

Molecular Properties

Compound Name4-(2,2-difluoroethenyl)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(trifluoromethyl)heptane
PubChem CID58915554
Molecular FormulaC11H6F16
Molecular Weight442.14 g/mol
Exact Mass442.02
IUPAC Name4-(2,2-difluoroethenyl)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(trifluoromethyl)heptane
SMILESFC(F)=CC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H6F16/c12-5(13)1-4(2-6(14,8(16,17)18)9(19,20)21)3-7(15,10(22,23)24)11(25,26)27/h1,4H,2-3H2
InChIKeyNMSKRTORHHFOJC-UHFFFAOYSA-N
XLogP6.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.14
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethenyl)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(trifluoromethyl)heptane?
The IUPAC name of 4-(2,2-difluoroethenyl)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(trifluoromethyl)heptane (CID 58915554) is 4-(2,2-difluoroethenyl)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(trifluoromethyl)heptane.
What is the SMILES notation for 4-(2,2-difluoroethenyl)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(trifluoromethyl)heptane?
The canonical SMILES for 4-(2,2-difluoroethenyl)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(trifluoromethyl)heptane is FC(F)=CC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-(2,2-difluoroethenyl)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(trifluoromethyl)heptane?
The InChIKey is NMSKRTORHHFOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F16/c12-5(13)1-4(2-6(14,8(16,17)18)9(19,20)21)3-7(15,10(22,23)24)11(25,26)27/h1,4H,2-3H2.
What are the key properties of 4-(2,2-difluoroethenyl)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(trifluoromethyl)heptane?
4-(2,2-difluoroethenyl)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(trifluoromethyl)heptane has a molecular weight of 442.14 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethenyl)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(trifluoromethyl)heptane is sourced from PubChem (CID 58915554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).