1,3,3,4,5,6-hexakis(trifluoromethyl)cyclohexene

C12H4F18 — CID 550605

IUPAC1,3,3,4,5,6-hexakis(trifluoromethyl)cyclohexene
SMILESFC(F)(F)C1=CC(C(F)(F)F)(C(F)(F)F)C(C(F)(F)F)C(C(F)(F)F)C1C(F)(F)F
InChIInChI=1S/C12H4F18/c13-7(14,15)2-1-6(11(25,26)27,12(28,29)30)5(10(22,23)24)4(9(19,20)21)3(2)8(16,17)18/h1,3-5H
InChIKeyLLUKTGMAZHTJJG-UHFFFAOYSA-N
MW490.13 g/mol
LogP7.14
Rot. Bonds

About 1,3,3,4,5,6-hexakis(trifluoromethyl)cyclohexene

1,3,3,4,5,6-hexakis(trifluoromethyl)cyclohexene (PubChem CID 550605) has the molecular formula C12H4F18 and a molecular weight of 490.13 g/mol. Its IUPAC name is 1,3,3,4,5,6-hexakis(trifluoromethyl)cyclohexene.

Molecular Properties

Compound Name1,3,3,4,5,6-hexakis(trifluoromethyl)cyclohexene
PubChem CID550605
Molecular FormulaC12H4F18
Molecular Weight490.13 g/mol
Exact Mass490.00
IUPAC Name1,3,3,4,5,6-hexakis(trifluoromethyl)cyclohexene
SMILESFC(F)(F)C1=CC(C(F)(F)F)(C(F)(F)F)C(C(F)(F)F)C(C(F)(F)F)C1C(F)(F)F
InChIInChI=1S/C12H4F18/c13-7(14,15)2-1-6(11(25,26)27,12(28,29)30)5(10(22,23)24)4(9(19,20)21)3(2)8(16,17)18/h1,3-5H
InChIKeyLLUKTGMAZHTJJG-UHFFFAOYSA-N
XLogP7.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.13
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-Vinyl-3,3-bis(trifluoromethyl)-4-hexafluoroisopropylidenecyclobutane
CID 129811253
4,4-Bis(trifluoromethyl)-5-hexafluoroisopropylidene-1-cyclohexene
CID 129878907
4-Propan-2-yl-1-(trifluoromethyl)cyclohexene
CID 118030314
1,3,5,6-Tetrakis(trifluoromethyl)cyclohex-1-ene
CID 550520
1,2,7,7,8,8-Hexafluoro-5-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene
CID 602796
1-Methyl-3,3-bis(trifluoromethyl)cyclohexene
CID 84820758
3-(1,1,1,3,3,3-Hexafluoropropan-2-yl)cyclohex-1-ene
CID 129319154
2-(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)bicyclo[2.2.1]hepta-2,5-diene
CID 20760925
1,2-Bis(trifluoromethyl)bicyclo[2.2.1]hepta-2,5-diene
CID 21675336
6,6-Difluoro-1,4,5-trimethylcyclohexene
CID 58151926
5-[1,1,1,3,3,3-Hexafluoro-2-(3-methylcyclohex-3-en-1-yl)propan-2-yl]-1-methylcyclohexene
CID 59720881
(5R)-4-tert-butyl-5-fluoro-1-methylcyclohexene
CID 68340694

Frequently Asked Questions

What is the IUPAC name of 1,3,3,4,5,6-hexakis(trifluoromethyl)cyclohexene?
The IUPAC name of 1,3,3,4,5,6-hexakis(trifluoromethyl)cyclohexene (CID 550605) is 1,3,3,4,5,6-hexakis(trifluoromethyl)cyclohexene.
What is the SMILES notation for 1,3,3,4,5,6-hexakis(trifluoromethyl)cyclohexene?
The canonical SMILES for 1,3,3,4,5,6-hexakis(trifluoromethyl)cyclohexene is FC(F)(F)C1=CC(C(F)(F)F)(C(F)(F)F)C(C(F)(F)F)C(C(F)(F)F)C1C(F)(F)F.
What is the InChIKey of 1,3,3,4,5,6-hexakis(trifluoromethyl)cyclohexene?
The InChIKey is LLUKTGMAZHTJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F18/c13-7(14,15)2-1-6(11(25,26)27,12(28,29)30)5(10(22,23)24)4(9(19,20)21)3(2)8(16,17)18/h1,3-5H.
What are the key properties of 1,3,3,4,5,6-hexakis(trifluoromethyl)cyclohexene?
1,3,3,4,5,6-hexakis(trifluoromethyl)cyclohexene has a molecular weight of 490.13 g/mol, XLogP of 7.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,4,5,6-hexakis(trifluoromethyl)cyclohexene is sourced from PubChem (CID 550605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).