3-chloro-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile

C22H24ClN — CID 70446920

IUPAC3-chloro-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
SMILESCCCc1ccc(-c2ccc(C3(C#N)CCCC(Cl)C3)cc2)cc1
InChIInChI=1S/C22H24ClN/c1-2-4-17-6-8-18(9-7-17)19-10-12-20(13-11-19)22(16-24)14-3-5-21(23)15-22/h6-13,21H,2-5,14-15H2,1H3
InChIKeyIPHSGBSFFALNLS-UHFFFAOYSA-N
MW337.89 g/mol
LogP6.25
Rot. Bonds4

About 3-chloro-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile

3-chloro-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile (PubChem CID 70446920) has the molecular formula C22H24ClN and a molecular weight of 337.89 g/mol. Its IUPAC name is 3-chloro-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-chloro-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
PubChem CID70446920
Molecular FormulaC22H24ClN
Molecular Weight337.89 g/mol
Exact Mass337.16
IUPAC Name3-chloro-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
SMILESCCCc1ccc(-c2ccc(C3(C#N)CCCC(Cl)C3)cc2)cc1
InChIInChI=1S/C22H24ClN/c1-2-4-17-6-8-18(9-7-17)19-10-12-20(13-11-19)22(16-24)14-3-5-21(23)15-22/h6-13,21H,2-5,14-15H2,1H3
InChIKeyIPHSGBSFFALNLS-UHFFFAOYSA-N
XLogP6.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.89
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 18643171
[4-(4-butylphenyl)phenyl] 3-chloro-1-cyanocyclohexane-1-carboxylate
CID 19800777
1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile
CID 18643132
1-ethyl-4-[4-(4-propylphenyl)phenyl]bicyclo[2.2.2]octane
CID 86012502
1-[4-(2-hydroxyethyl)phenyl]cyclobutane-1-carbonitrile
CID 84776318
3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 19800769
4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile
CID 18596983
1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile
CID 18596921
[4-(4-butylphenyl)phenyl] 1-cyano-3-ethylcyclohexane-1-carboxylate
CID 19800743
1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
CID 18643232
1-[4-(bromomethyl)phenyl]cyclopentane-1-carbonitrile
CID 54110303
cyclopropyl-[4-(4-propylphenyl)phenyl]methanone
CID 145118080

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 3-chloro-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile (CID 70446920) is 3-chloro-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-chloro-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-chloro-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile is CCCc1ccc(-c2ccc(C3(C#N)CCCC(Cl)C3)cc2)cc1.
What is the InChIKey of 3-chloro-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile?
The InChIKey is IPHSGBSFFALNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN/c1-2-4-17-6-8-18(9-7-17)19-10-12-20(13-11-19)22(16-24)14-3-5-21(23)15-22/h6-13,21H,2-5,14-15H2,1H3.
What are the key properties of 3-chloro-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile?
3-chloro-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile has a molecular weight of 337.89 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 70446920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).