4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile

C19H19F2N — CID 54202176

IUPAC4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile
SMILESCCC1CCC(C=CC#Cc2cc(F)c(C#N)c(F)c2)CC1
InChIInChI=1S/C19H19F2N/c1-2-14-7-9-15(10-8-14)5-3-4-6-16-11-18(20)17(13-22)19(21)12-16/h3,5,11-12,14-15H,2,7-10H2,1H3
InChIKeyPQAHCVGFTFDTGS-UHFFFAOYSA-N
MW299.36 g/mol
LogP4.96
Rot. Bonds2

About 4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile

4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile (PubChem CID 54202176) has the molecular formula C19H19F2N and a molecular weight of 299.36 g/mol. Its IUPAC name is 4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile
PubChem CID54202176
Molecular FormulaC19H19F2N
Molecular Weight299.36 g/mol
Exact Mass299.15
IUPAC Name4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile
SMILESCCC1CCC(C=CC#Cc2cc(F)c(C#N)c(F)c2)CC1
InChIInChI=1S/C19H19F2N/c1-2-14-7-9-15(10-8-14)5-3-4-6-16-11-18(20)17(13-22)19(21)12-16/h3,5,11-12,14-15H,2,7-10H2,1H3
InChIKeyPQAHCVGFTFDTGS-UHFFFAOYSA-N
XLogP4.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.96
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-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile
CID 54375801
2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 54427913
5-[4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 54315562
4-[(E)-4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 18657173
1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657050
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
5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene
CID 18657424
1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene
CID 18657028
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
1-ethyl-4-[2-(4-ethylcyclohexyl)ethenyl]cyclohexane
CID 140739356

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile (CID 54202176) is 4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile is CCC1CCC(C=CC#Cc2cc(F)c(C#N)c(F)c2)CC1.
What is the InChIKey of 4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile?
The InChIKey is PQAHCVGFTFDTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N/c1-2-14-7-9-15(10-8-14)5-3-4-6-16-11-18(20)17(13-22)19(21)12-16/h3,5,11-12,14-15H,2,7-10H2,1H3.
What are the key properties of 4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile?
4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile has a molecular weight of 299.36 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 54202176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).