4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile

C21H26ClN — CID 54204639

IUPAC4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(C3CCC(C=CCl)CC3)CC2)cc1
InChIInChI=1S/C21H26ClN/c22-14-13-16-1-5-18(6-2-16)20-9-11-21(12-10-20)19-7-3-17(15-23)4-8-19/h3-4,7-8,13-14,16,18,20-21H,1-2,5-6,9-12H2
InChIKeyPRQLNIYHRNWRHN-UHFFFAOYSA-N
MW327.90 g/mol
LogP6.39
Rot. Bonds3

About 4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile

4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile (PubChem CID 54204639) has the molecular formula C21H26ClN and a molecular weight of 327.90 g/mol. Its IUPAC name is 4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile
PubChem CID54204639
Molecular FormulaC21H26ClN
Molecular Weight327.90 g/mol
Exact Mass327.18
IUPAC Name4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(C3CCC(C=CCl)CC3)CC2)cc1
InChIInChI=1S/C21H26ClN/c22-14-13-16-1-5-18(6-2-16)20-9-11-21(12-10-20)19-7-3-17(15-23)4-8-19/h3-4,7-8,13-14,16,18,20-21H,1-2,5-6,9-12H2
InChIKeyPRQLNIYHRNWRHN-UHFFFAOYSA-N
XLogP6.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.90
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19798791
4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile
CID 22915750
1,4-bis[4-[(E)-2-chloroethenyl]cyclohexyl]benzene
CID 18656188
4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile
CID 139870577
4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19097907
4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile
CID 54122592
4-[4-[(Z)-but-1-enyl]cyclohexyl]benzonitrile
CID 67925507
4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54128510
4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19695572
1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene
CID 18656241
4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile
CID 18179288
4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
CID 70442568

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile (CID 54204639) is 4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile is N#Cc1ccc(C2CCC(C3CCC(C=CCl)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile?
The InChIKey is PRQLNIYHRNWRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN/c22-14-13-16-1-5-18(6-2-16)20-9-11-21(12-10-20)19-7-3-17(15-23)4-8-19/h3-4,7-8,13-14,16,18,20-21H,1-2,5-6,9-12H2.
What are the key properties of 4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile?
4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile has a molecular weight of 327.90 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 54204639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).