1-(4-pent-1-en-3-ylcyclohexyl)-4-[2-[4-(trifluoromethoxy)cyclohexyl]ethynyl]benzene

C26H33F3O — CID 70210612

IUPAC1-(4-pent-1-en-3-ylcyclohexyl)-4-[2-[4-(trifluoromethoxy)cyclohexyl]ethynyl]benzene
SMILESC=CC(CC)C1CCC(c2ccc(C#CC3CCC(OC(F)(F)F)CC3)cc2)CC1
InChIInChI=1S/C26H33F3O/c1-3-21(4-2)22-13-15-24(16-14-22)23-11-7-19(8-12-23)5-6-20-9-17-25(18-10-20)30-26(27,28)29/h3,7-8,11-12,20-22,24-25H,1,4,9-10,13-18H2,2H3
InChIKeyMNEHMXQPEDADQI-UHFFFAOYSA-N
MW418.54 g/mol
LogP7.62
Rot. Bonds5

About 1-(4-pent-1-en-3-ylcyclohexyl)-4-[2-[4-(trifluoromethoxy)cyclohexyl]ethynyl]benzene

1-(4-pent-1-en-3-ylcyclohexyl)-4-[2-[4-(trifluoromethoxy)cyclohexyl]ethynyl]benzene (PubChem CID 70210612) has the molecular formula C26H33F3O and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-(4-pent-1-en-3-ylcyclohexyl)-4-[2-[4-(trifluoromethoxy)cyclohexyl]ethynyl]benzene.

Molecular Properties

Compound Name1-(4-pent-1-en-3-ylcyclohexyl)-4-[2-[4-(trifluoromethoxy)cyclohexyl]ethynyl]benzene
PubChem CID70210612
Molecular FormulaC26H33F3O
Molecular Weight418.54 g/mol
Exact Mass418.25
IUPAC Name1-(4-pent-1-en-3-ylcyclohexyl)-4-[2-[4-(trifluoromethoxy)cyclohexyl]ethynyl]benzene
SMILESC=CC(CC)C1CCC(c2ccc(C#CC3CCC(OC(F)(F)F)CC3)cc2)CC1
InChIInChI=1S/C26H33F3O/c1-3-21(4-2)22-13-15-24(16-14-22)23-11-7-19(8-12-23)5-6-20-9-17-25(18-10-20)30-26(27,28)29/h3,7-8,11-12,20-22,24-25H,1,4,9-10,13-18H2,2H3
InChIKeyMNEHMXQPEDADQI-UHFFFAOYSA-N
XLogP7.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorocyclohexyl)ethynyl]-4-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene
CID 70210099
1-ethoxy-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]benzene
CID 19984146
1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene
CID 19810267
1-hexyl-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]cyclohexyl]benzene
CID 19984122
1-ethyl-4-[4-[4-[2-(4-ethylphenyl)ethynyl]cyclohexyl]phenyl]benzene
CID 161210190
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene
CID 19810301
1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873
1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
1-octyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984382
1-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884
1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene
CID 19985066

Frequently Asked Questions

What is the IUPAC name of 1-(4-pent-1-en-3-ylcyclohexyl)-4-[2-[4-(trifluoromethoxy)cyclohexyl]ethynyl]benzene?
The IUPAC name of 1-(4-pent-1-en-3-ylcyclohexyl)-4-[2-[4-(trifluoromethoxy)cyclohexyl]ethynyl]benzene (CID 70210612) is 1-(4-pent-1-en-3-ylcyclohexyl)-4-[2-[4-(trifluoromethoxy)cyclohexyl]ethynyl]benzene.
What is the SMILES notation for 1-(4-pent-1-en-3-ylcyclohexyl)-4-[2-[4-(trifluoromethoxy)cyclohexyl]ethynyl]benzene?
The canonical SMILES for 1-(4-pent-1-en-3-ylcyclohexyl)-4-[2-[4-(trifluoromethoxy)cyclohexyl]ethynyl]benzene is C=CC(CC)C1CCC(c2ccc(C#CC3CCC(OC(F)(F)F)CC3)cc2)CC1.
What is the InChIKey of 1-(4-pent-1-en-3-ylcyclohexyl)-4-[2-[4-(trifluoromethoxy)cyclohexyl]ethynyl]benzene?
The InChIKey is MNEHMXQPEDADQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3O/c1-3-21(4-2)22-13-15-24(16-14-22)23-11-7-19(8-12-23)5-6-20-9-17-25(18-10-20)30-26(27,28)29/h3,7-8,11-12,20-22,24-25H,1,4,9-10,13-18H2,2H3.
What are the key properties of 1-(4-pent-1-en-3-ylcyclohexyl)-4-[2-[4-(trifluoromethoxy)cyclohexyl]ethynyl]benzene?
1-(4-pent-1-en-3-ylcyclohexyl)-4-[2-[4-(trifluoromethoxy)cyclohexyl]ethynyl]benzene has a molecular weight of 418.54 g/mol, XLogP of 7.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pent-1-en-3-ylcyclohexyl)-4-[2-[4-(trifluoromethoxy)cyclohexyl]ethynyl]benzene is sourced from PubChem (CID 70210612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).