5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene

C25H33F5 — CID 139629305

IUPAC5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
SMILESCCC1CCC(/C=C/CCC2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H33F5/c1-2-17-7-9-18(10-8-17)5-3-4-6-19-11-13-20(14-12-19)21-15-22(26)24(23(27)16-21)25(28,29)30/h3,5,15-20H,2,4,6-14H2,1H3/b5-3+
InChIKeyFZSHREVGQGKAQR-HWKANZROSA-N
MW428.53 g/mol
LogP8.81
Rot. Bonds6

About 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene

5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene (PubChem CID 139629305) has the molecular formula C25H33F5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
PubChem CID139629305
Molecular FormulaC25H33F5
Molecular Weight428.53 g/mol
Exact Mass428.25
IUPAC Name5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
SMILESCCC1CCC(/C=C/CCC2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H33F5/c1-2-17-7-9-18(10-8-17)5-3-4-6-19-11-13-20(14-12-19)21-15-22(26)24(23(27)16-21)25(28,29)30/h3,5,15-20H,2,4,6-14H2,1H3/b5-3+
InChIKeyFZSHREVGQGKAQR-HWKANZROSA-N
XLogP8.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene with MolForge

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Related Compounds

5-[4-[(E)-4-(4-butylcyclohexyl)but-1-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 139629279
1,3-difluoro-5-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67589506
1-[4-[(E)-4-(4-ethylcyclohexyl)but-1-enyl]cyclohexyl]-4-(trifluoromethyl)benzene
CID 139629431
5-[4-[2-(4-decylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54260786
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 139629362
5-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54047120
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 139629397
1,3-difluoro-5-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 19695329
5-[4-[2-[4-[(E)-but-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 67588955
5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene
CID 139629380
1,3-difluoro-5-[4-[2-[4-[(E)-hept-5-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67588902
5-[4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54315562

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene (CID 139629305) is 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene is CCC1CCC(/C=C/CCC2CCC(c3cc(F)c(C(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
The InChIKey is FZSHREVGQGKAQR-HWKANZROSA-N. The full InChI is InChI=1S/C25H33F5/c1-2-17-7-9-18(10-8-17)5-3-4-6-19-11-13-20(14-12-19)21-15-22(26)24(23(27)16-21)25(28,29)30/h3,5,15-20H,2,4,6-14H2,1H3/b5-3+.
What are the key properties of 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene has a molecular weight of 428.53 g/mol, XLogP of 8.81, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 139629305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).