4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene

C25H30F4 — CID 18657444

IUPAC4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
SMILESCCC1CCC(/C=C/C#CC2CCC(c3ccc(C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H30F4/c1-2-18-7-9-19(10-8-18)5-3-4-6-20-11-13-21(14-12-20)22-15-16-23(24(26)17-22)25(27,28)29/h3,5,15-21H,2,7-14H2,1H3/b5-3+
InChIKeyRNKXDFACJHYQKO-HWKANZROSA-N
MW406.51 g/mol
LogP7.89
Rot. Bonds3

About 4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene

4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene (PubChem CID 18657444) has the molecular formula C25H30F4 and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
PubChem CID18657444
Molecular FormulaC25H30F4
Molecular Weight406.51 g/mol
Exact Mass406.23
IUPAC Name4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
SMILESCCC1CCC(/C=C/C#CC2CCC(c3ccc(C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H30F4/c1-2-18-7-9-19(10-8-18)5-3-4-6-20-11-13-21(14-12-20)22-15-16-23(24(26)17-22)25(27,28)29/h3,5,15-21H,2,7-14H2,1H3/b5-3+
InChIKeyRNKXDFACJHYQKO-HWKANZROSA-N
XLogP7.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene with MolForge

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Related Compounds

5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene
CID 18657424
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile
CID 18657439
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 139629362
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 139629397
2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 22915757
4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 54065273
2-fluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 19695440
4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 122502192
1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54053960
4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene
CID 122502250
1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane
CID 54292097
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 4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene?
The IUPAC name of 4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene (CID 18657444) is 4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene is CCC1CCC(/C=C/C#CC2CCC(c3ccc(C(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene?
The InChIKey is RNKXDFACJHYQKO-HWKANZROSA-N. The full InChI is InChI=1S/C25H30F4/c1-2-18-7-9-19(10-8-18)5-3-4-6-20-11-13-21(14-12-20)22-15-16-23(24(26)17-22)25(27,28)29/h3,5,15-21H,2,7-14H2,1H3/b5-3+.
What are the key properties of 4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene?
4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene has a molecular weight of 406.51 g/mol, XLogP of 7.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene is sourced from PubChem (CID 18657444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).