4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile

C25H30FN — CID 54375801

IUPAC4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile
SMILESCCC1CCC(C2CCC(C=CC#Cc3ccc(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C25H30FN/c1-2-19-7-12-22(13-8-19)23-14-9-20(10-15-23)5-3-4-6-21-11-16-24(18-27)25(26)17-21/h3,5,11,16-17,19-20,22-23H,2,7-10,12-15H2,1H3
InChIKeyUWKHWJKDXCABOT-UHFFFAOYSA-N
MW363.52 g/mol
LogP6.63
Rot. Bonds3

About 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile

4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile (PubChem CID 54375801) has the molecular formula C25H30FN and a molecular weight of 363.52 g/mol. Its IUPAC name is 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile
PubChem CID54375801
Molecular FormulaC25H30FN
Molecular Weight363.52 g/mol
Exact Mass363.24
IUPAC Name4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile
SMILESCCC1CCC(C2CCC(C=CC#Cc3ccc(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C25H30FN/c1-2-19-7-12-22(13-8-19)23-14-9-20(10-15-23)5-3-4-6-21-11-16-24(18-27)25(26)17-21/h3,5,11,16-17,19-20,22-23H,2,7-10,12-15H2,1H3
InChIKeyUWKHWJKDXCABOT-UHFFFAOYSA-N
XLogP6.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.52
LogP ≤ 56.63
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

4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 18657173
4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile
CID 54202176
2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 54307762
2-fluoro-4-[(E)-4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 18657103
1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657050
1-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 54336754
5-[4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54315562
1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene
CID 18657028
1-fluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657234
1-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 54231732
1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene
CID 54552723
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile
CID 18657439

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile (CID 54375801) is 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile is CCC1CCC(C2CCC(C=CC#Cc3ccc(C#N)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile?
The InChIKey is UWKHWJKDXCABOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN/c1-2-19-7-12-22(13-8-19)23-14-9-20(10-15-23)5-3-4-6-21-11-16-24(18-27)25(26)17-21/h3,5,11,16-17,19-20,22-23H,2,7-10,12-15H2,1H3.
What are the key properties of 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile?
4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile has a molecular weight of 363.52 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile is sourced from PubChem (CID 54375801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).