1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooct-1-ene

C16H3F29 — CID 87183716

IUPAC1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooct-1-ene
SMILESCC(F)(F)C(F)(F)C(C(F)=C(F)F)(C(F)(F)F)C(F)(F)F.FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F16.C8H3F13/c9-1(2(10)11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24;1-4(12,13)6(14,15)5(7(16,17)18,8(19,20)21)2(9)3(10)11/h;1H3
InChIKeyVAYSVKBOSRZBAF-UHFFFAOYSA-N
MW746.14 g/mol
LogP11.27
Rot. Bonds8

About 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooct-1-ene

1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooct-1-ene (PubChem CID 87183716) has the molecular formula C16H3F29 and a molecular weight of 746.14 g/mol. Its IUPAC name is 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooct-1-ene.

Molecular Properties

Compound Name1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooct-1-ene
PubChem CID87183716
Molecular FormulaC16H3F29
Molecular Weight746.14 g/mol
Exact Mass745.98
IUPAC Name1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooct-1-ene
SMILESCC(F)(F)C(F)(F)C(C(F)=C(F)F)(C(F)(F)F)C(F)(F)F.FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F16.C8H3F13/c9-1(2(10)11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24;1-4(12,13)6(14,15)5(7(16,17)18,8(19,20)21)2(9)3(10)11/h;1H3
InChIKeyVAYSVKBOSRZBAF-UHFFFAOYSA-N
XLogP11.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.14
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooct-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooct-1-ene?
The IUPAC name of 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooct-1-ene (CID 87183716) is 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooct-1-ene.
What is the SMILES notation for 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooct-1-ene?
The canonical SMILES for 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooct-1-ene is CC(F)(F)C(F)(F)C(C(F)=C(F)F)(C(F)(F)F)C(F)(F)F.FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooct-1-ene?
The InChIKey is VAYSVKBOSRZBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8F16.C8H3F13/c9-1(2(10)11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24;1-4(12,13)6(14,15)5(7(16,17)18,8(19,20)21)2(9)3(10)11/h;1H3.
What are the key properties of 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooct-1-ene?
1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooct-1-ene has a molecular weight of 746.14 g/mol, XLogP of 11.27, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,4,4,5,5-heptafluoro-3,3-bis(trifluoromethyl)hex-1-ene;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooct-1-ene is sourced from PubChem (CID 87183716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).