4-[2-(4-ethylcyclohexyl)phenyl]benzonitrile

C21H23N — CID 57359220

IUPAC4-[2-(4-ethylcyclohexyl)phenyl]benzonitrile
SMILESCCC1CCC(c2ccccc2-c2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H23N/c1-2-16-7-11-18(12-8-16)20-5-3-4-6-21(20)19-13-9-17(15-22)10-14-19/h3-6,9-10,13-14,16,18H,2,7-8,11-12H2,1H3
InChIKeyZQRIPTDDLVBEMX-UHFFFAOYSA-N
MW289.42 g/mol
LogP5.91
Rot. Bonds3

About 4-[2-(4-ethylcyclohexyl)phenyl]benzonitrile

4-[2-(4-ethylcyclohexyl)phenyl]benzonitrile (PubChem CID 57359220) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-[2-(4-ethylcyclohexyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-ethylcyclohexyl)phenyl]benzonitrile
PubChem CID57359220
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name4-[2-(4-ethylcyclohexyl)phenyl]benzonitrile
SMILESCCC1CCC(c2ccccc2-c2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H23N/c1-2-16-7-11-18(12-8-16)20-5-3-4-6-21(20)19-13-9-17(15-22)10-14-19/h3-6,9-10,13-14,16,18H,2,7-8,11-12H2,1H3
InChIKeyZQRIPTDDLVBEMX-UHFFFAOYSA-N
XLogP5.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethylcyclohexyl)phenyl]benzonitrile?
The IUPAC name of 4-[2-(4-ethylcyclohexyl)phenyl]benzonitrile (CID 57359220) is 4-[2-(4-ethylcyclohexyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-ethylcyclohexyl)phenyl]benzonitrile?
The canonical SMILES for 4-[2-(4-ethylcyclohexyl)phenyl]benzonitrile is CCC1CCC(c2ccccc2-c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[2-(4-ethylcyclohexyl)phenyl]benzonitrile?
The InChIKey is ZQRIPTDDLVBEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N/c1-2-16-7-11-18(12-8-16)20-5-3-4-6-21(20)19-13-9-17(15-22)10-14-19/h3-6,9-10,13-14,16,18H,2,7-8,11-12H2,1H3.
What are the key properties of 4-[2-(4-ethylcyclohexyl)phenyl]benzonitrile?
4-[2-(4-ethylcyclohexyl)phenyl]benzonitrile has a molecular weight of 289.42 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethylcyclohexyl)phenyl]benzonitrile is sourced from PubChem (CID 57359220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).