1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene

C27H35F3 — CID 70209835

IUPAC1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene
SMILESC=CCCC1CCC(CCc2ccc(C#CC3CCC(C(F)(F)F)CC3)cc2)CC1
InChIInChI=1S/C27H35F3/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)15-16-25-17-19-26(20-18-25)27(28,29)30/h2,11-14,21-22,25-26H,1,3-10,17-20H2
InChIKeyNQYNDHHQEAKXBE-UHFFFAOYSA-N
MW416.57 g/mol
LogP8.11
Rot. Bonds6

About 1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene

1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene (PubChem CID 70209835) has the molecular formula C27H35F3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene.

Molecular Properties

Compound Name1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene
PubChem CID70209835
Molecular FormulaC27H35F3
Molecular Weight416.57 g/mol
Exact Mass416.27
IUPAC Name1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene
SMILESC=CCCC1CCC(CCc2ccc(C#CC3CCC(C(F)(F)F)CC3)cc2)CC1
InChIInChI=1S/C27H35F3/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)15-16-25-17-19-26(20-18-25)27(28,29)30/h2,11-14,21-22,25-26H,1,3-10,17-20H2
InChIKeyNQYNDHHQEAKXBE-UHFFFAOYSA-N
XLogP8.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 19386421
1-(2-cyclohexylethyl)-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene
CID 139787825
1-[2-(4-chlorocyclohexyl)ethynyl]-4-[2-(4-pent-1-en-3-ylcyclohexyl)ethyl]benzene
CID 70210099
1-ethenyl-4-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene
CID 139787945
1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
CID 19386448
1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-4-chlorobenzene
CID 19380347
1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene
CID 139787889
1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
CID 19386284
1-but-3-enyl-4-[2-[4-[[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]cyclohexyl]ethyl]benzene
CID 130355787
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
CID 19984313
1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene
CID 139787890
2-(4-pent-4-enylcyclohexyl)ethylbenzene
CID 56624486

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene?
The IUPAC name of 1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene (CID 70209835) is 1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene.
What is the SMILES notation for 1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene?
The canonical SMILES for 1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene is C=CCCC1CCC(CCc2ccc(C#CC3CCC(C(F)(F)F)CC3)cc2)CC1.
What is the InChIKey of 1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene?
The InChIKey is NQYNDHHQEAKXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)15-16-25-17-19-26(20-18-25)27(28,29)30/h2,11-14,21-22,25-26H,1,3-10,17-20H2.
What are the key properties of 1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene?
1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene has a molecular weight of 416.57 g/mol, XLogP of 8.11, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene is sourced from PubChem (CID 70209835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).