[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate

C22H34FNO2 — CID 54265131

IUPAC[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)OC2CCC(CCC=C(F)C#N)CC2)CC1
InChIInChI=1S/C22H34FNO2/c1-2-3-5-17-8-12-19(13-9-17)22(25)26-21-14-10-18(11-15-21)6-4-7-20(23)16-24/h7,17-19,21H,2-6,8-15H2,1H3
InChIKeyRGFJRGFBHVGTRV-UHFFFAOYSA-N
MW363.52 g/mol
LogP6.24
Rot. Bonds8

About [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate

[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 54265131) has the molecular formula C22H34FNO2 and a molecular weight of 363.52 g/mol. Its IUPAC name is [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
PubChem CID54265131
Molecular FormulaC22H34FNO2
Molecular Weight363.52 g/mol
Exact Mass363.26
IUPAC Name[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)OC2CCC(CCC=C(F)C#N)CC2)CC1
InChIInChI=1S/C22H34FNO2/c1-2-3-5-17-8-12-19(13-9-17)22(25)26-21-14-10-18(11-15-21)6-4-7-20(23)16-24/h7,17-19,21H,2-6,8-15H2,1H3
InChIKeyRGFJRGFBHVGTRV-UHFFFAOYSA-N
XLogP6.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.52
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate 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-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54273208
(4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate
CID 54044582
2-fluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]pent-2-enenitrile
CID 54300257
[4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54140912
(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54448925
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
(4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394200
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
(4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate
CID 140772115
[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate
CID 123266677

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate (CID 54265131) is [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)OC2CCC(CCC=C(F)C#N)CC2)CC1.
What is the InChIKey of [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is RGFJRGFBHVGTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FNO2/c1-2-3-5-17-8-12-19(13-9-17)22(25)26-21-14-10-18(11-15-21)6-4-7-20(23)16-24/h7,17-19,21H,2-6,8-15H2,1H3.
What are the key properties of [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate?
[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 363.52 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 54265131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).