5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene

C24H29F3 — CID 18657424

IUPAC5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene
SMILESCCC1CCC(/C=C/C#CC2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C24H29F3/c1-2-17-7-9-18(10-8-17)5-3-4-6-19-11-13-20(14-12-19)21-15-22(25)24(27)23(26)16-21/h3,5,15-20H,2,7-14H2,1H3/b5-3+
InChIKeyWUBPKLNSSDABIA-HWKANZROSA-N
MW374.49 g/mol
LogP7.15
Rot. Bonds3

About 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene

5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene (PubChem CID 18657424) has the molecular formula C24H29F3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene
PubChem CID18657424
Molecular FormulaC24H29F3
Molecular Weight374.49 g/mol
Exact Mass374.22
IUPAC Name5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene
SMILESCCC1CCC(/C=C/C#CC2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C24H29F3/c1-2-17-7-9-18(10-8-17)5-3-4-6-19-11-13-20(14-12-19)21-15-22(25)24(27)23(26)16-21/h3,5,15-20H,2,7-14H2,1H3/b5-3+
InChIKeyWUBPKLNSSDABIA-HWKANZROSA-N
XLogP7.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene with MolForge

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Related Compounds

4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 18657444
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile
CID 18657439
1,2,3-trifluoro-5-[4-[(1E,3E)-hexa-1,3-dienyl]cyclohexyl]benzene
CID 19967704
1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane
CID 54292097
1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657473
1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657050
4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile
CID 54202176
ethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate
CID 86708829
1,2,3-trifluoro-5-[4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19695249
5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-enyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 139629305
5-[4-(3-ethylcyclobutyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 67788915
1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54053960

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene (CID 18657424) is 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene is CCC1CCC(/C=C/C#CC2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene?
The InChIKey is WUBPKLNSSDABIA-HWKANZROSA-N. The full InChI is InChI=1S/C24H29F3/c1-2-17-7-9-18(10-8-17)5-3-4-6-19-11-13-20(14-12-19)21-15-22(25)24(27)23(26)16-21/h3,5,15-20H,2,7-14H2,1H3/b5-3+.
What are the key properties of 5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene?
5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene has a molecular weight of 374.49 g/mol, XLogP of 7.15, 3 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-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 18657424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).