[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate

C20H21F2NO2 — CID 54505657

IUPAC[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate
SMILESN#CC(F)=CC=CCCC1CCC(OC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21F2NO2/c21-17-10-8-16(9-11-17)20(24)25-19-12-6-15(7-13-19)4-2-1-3-5-18(22)14-23/h1,3,5,8-11,15,19H,2,4,6-7,12-13H2
InChIKeyYFMOLNDSTLEAFL-UHFFFAOYSA-N
MW345.39 g/mol
LogP5.25
Rot. Bonds6

About [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate

[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate (PubChem CID 54505657) has the molecular formula C20H21F2NO2 and a molecular weight of 345.39 g/mol. Its IUPAC name is [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate
PubChem CID54505657
Molecular FormulaC20H21F2NO2
Molecular Weight345.39 g/mol
Exact Mass345.15
IUPAC Name[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate
SMILESN#CC(F)=CC=CCCC1CCC(OC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21F2NO2/c21-17-10-8-16(9-11-17)20(24)25-19-12-6-15(7-13-19)4-2-1-3-5-18(22)14-23/h1,3,5,8-11,15,19H,2,4,6-7,12-13H2
InChIKeyYFMOLNDSTLEAFL-UHFFFAOYSA-N
XLogP5.25
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.39
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate 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-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate
CID 54542637
[4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate
CID 19612930
[4-[(Z)-4-cyano-4-fluorobut-3-enyl]cyclohexyl] 4-(trifluoromethyl)benzoate
CID 67590934
[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate
CID 54103105
[4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate
CID 173304513
cyclopropyl 4-fluorobenzoate
CID 126986458
(4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate
CID 54313281
[4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate
CID 19613099
2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54036468
cyclopentyl 4-fluorobenzoate
CID 579482
2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile
CID 173304489
(Z)-2-fluoro-5-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]pent-2-enenitrile
CID 67590863

Frequently Asked Questions

What is the IUPAC name of [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate?
The IUPAC name of [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate (CID 54505657) is [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate.
What is the SMILES notation for [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate?
The canonical SMILES for [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate is N#CC(F)=CC=CCCC1CCC(OC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate?
The InChIKey is YFMOLNDSTLEAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO2/c21-17-10-8-16(9-11-17)20(24)25-19-12-6-15(7-13-19)4-2-1-3-5-18(22)14-23/h1,3,5,8-11,15,19H,2,4,6-7,12-13H2.
What are the key properties of [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate?
[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate has a molecular weight of 345.39 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate is sourced from PubChem (CID 54505657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).