2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C25H31F5 — CID 139868571

IUPAC2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CC1CCC2CC(C3CCC(c4cc(F)c(C(F)(F)F)c(F)c4)CC3)CCC2C1
InChIInChI=1S/C25H31F5/c1-2-15-3-4-20-12-19(10-9-18(20)11-15)16-5-7-17(8-6-16)21-13-22(26)24(23(27)14-21)25(28,29)30/h2,13-20H,1,3-12H2
InChIKeyWPZQALIWKIJNES-UHFFFAOYSA-N
MW426.51 g/mol
LogP8.28
Rot. Bonds3

About 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868571) has the molecular formula C25H31F5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139868571
Molecular FormulaC25H31F5
Molecular Weight426.51 g/mol
Exact Mass426.23
IUPAC Name2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CC1CCC2CC(C3CCC(c4cc(F)c(C(F)(F)F)c(F)c4)CC3)CCC2C1
InChIInChI=1S/C25H31F5/c1-2-15-3-4-20-12-19(10-9-18(20)11-15)16-5-7-17(8-6-16)21-13-22(26)24(23(27)14-21)25(28,29)30/h2,13-20H,1,3-12H2
InChIKeyWPZQALIWKIJNES-UHFFFAOYSA-N
XLogP8.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 58.28
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

5-(4-cyclohexylcyclohexyl)-1,3-difluoro-2-(trifluoromethyl)benzene
CID 162547060
4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde
CID 19039186
1,3-difluoro-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 54517135
1,3-difluoro-5-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67589506
2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870133
(4aR,6R,8aR)-2-(3,4-difluorophenyl)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809609
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139865659
1,3-difluoro-5-(4-prop-2-enylcyclohexyl)-2-(trifluoromethyl)benzene
CID 18658497
2-(4-but-3-enyl-3,5-difluorophenyl)-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869711
2-ethenyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870057
2-[4-(4-chloro-3,5-difluorophenyl)-3,5-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868293
5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 15509288

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868571) is 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CC1CCC2CC(C3CCC(c4cc(F)c(C(F)(F)F)c(F)c4)CC3)CCC2C1.
What is the InChIKey of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is WPZQALIWKIJNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F5/c1-2-15-3-4-20-12-19(10-9-18(20)11-15)16-5-7-17(8-6-16)21-13-22(26)24(23(27)14-21)25(28,29)30/h2,13-20H,1,3-12H2.
What are the key properties of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 426.51 g/mol, XLogP of 8.28, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).