1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene

C25H31F3O — CID 54336754

IUPAC1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
SMILESCCC1CCC(C2CCC(C=CC#Cc3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C25H31F3O/c1-2-19-7-13-22(14-8-19)23-15-9-20(10-16-23)5-3-4-6-21-11-17-24(18-12-21)29-25(26,27)28/h3,5,11-12,17-20,22-23H,2,7-10,13-16H2,1H3
InChIKeyTWAAQTMXKMIJLG-UHFFFAOYSA-N
MW404.52 g/mol
LogP7.52
Rot. Bonds4

About 1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene

1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene (PubChem CID 54336754) has the molecular formula C25H31F3O and a molecular weight of 404.52 g/mol. Its IUPAC name is 1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
PubChem CID54336754
Molecular FormulaC25H31F3O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
SMILESCCC1CCC(C2CCC(C=CC#Cc3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C25H31F3O/c1-2-19-7-13-22(14-8-19)23-15-9-20(10-16-23)5-3-4-6-21-11-17-24(18-12-21)29-25(26,27)28/h3,5,11-12,17-20,22-23H,2,7-10,13-16H2,1H3
InChIKeyTWAAQTMXKMIJLG-UHFFFAOYSA-N
XLogP7.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 54231732
1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 18657404
1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657401
4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 18657173
1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657203
1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene
CID 54552723
1-methoxy-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657244
1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864736
4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile
CID 54375801
1-fluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657234
1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54166796
1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
CID 18657205

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene (CID 54336754) is 1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene is CCC1CCC(C2CCC(C=CC#Cc3ccc(OC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene?
The InChIKey is TWAAQTMXKMIJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3O/c1-2-19-7-13-22(14-8-19)23-15-9-20(10-16-23)5-3-4-6-21-11-17-24(18-12-21)29-25(26,27)28/h3,5,11-12,17-20,22-23H,2,7-10,13-16H2,1H3.
What are the key properties of 1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene?
1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene has a molecular weight of 404.52 g/mol, XLogP of 7.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 54336754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).