3-chloro-3-cyclohexyl-4-phenylbutanenitrile

C16H20ClN — CID 141058574

IUPAC3-chloro-3-cyclohexyl-4-phenylbutanenitrile
SMILESN#CCC(Cl)(Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C16H20ClN/c17-16(11-12-18,15-9-5-2-6-10-15)13-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-11,13H2
InChIKeyJRAUIBSNIQFMQS-UHFFFAOYSA-N
MW261.80 g/mol
LogP4.70
Rot. Bonds4

About 3-chloro-3-cyclohexyl-4-phenylbutanenitrile

3-chloro-3-cyclohexyl-4-phenylbutanenitrile (PubChem CID 141058574) has the molecular formula C16H20ClN and a molecular weight of 261.80 g/mol. Its IUPAC name is 3-chloro-3-cyclohexyl-4-phenylbutanenitrile.

Molecular Properties

Compound Name3-chloro-3-cyclohexyl-4-phenylbutanenitrile
PubChem CID141058574
Molecular FormulaC16H20ClN
Molecular Weight261.80 g/mol
Exact Mass261.13
IUPAC Name3-chloro-3-cyclohexyl-4-phenylbutanenitrile
SMILESN#CCC(Cl)(Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C16H20ClN/c17-16(11-12-18,15-9-5-2-6-10-15)13-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-11,13H2
InChIKeyJRAUIBSNIQFMQS-UHFFFAOYSA-N
XLogP4.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.80
LogP ≤ 54.70
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

2-cyclohexyl-2-phenylmethoxypropanenitrile
CID 154277038
(2S)-2-bromo-2-chloro-3-phenylpropanenitrile
CID 164682324
2-(benzylamino)-2-cyclopentylpropanenitrile
CID 55096722
4-cyclohexyl-4-hydroxy-4-phenylbutanenitrile
CID 22155872
1-(4-cyclohexyl-4,5-diphenylpent-2-ynyl)piperidine
CID 91963143
1-[(4S)-4-cyclohexyl-4,5-diphenylpent-2-ynyl]piperidine
CID 97466130
(3-cyclopentyl-3-methylbutyl)benzene
CID 102410017
1-[2-[4-(2-cyclohexylethyl)cyclohexyl]ethyl]-4-(2-phenylethyl)benzene
CID 20724010
2-cyclohexyl-2-hydroxy-2-phenylacetonitrile
CID 87077411
(2S)-2-cyclohexyl-2-hydroxy-2-phenylacetonitrile
CID 134856178
3-benzyl-3-methyl-4-methylidenehexanenitrile
CID 139524503
2-phenylethylcyclooctane
CID 54073487

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-cyclohexyl-4-phenylbutanenitrile?
The IUPAC name of 3-chloro-3-cyclohexyl-4-phenylbutanenitrile (CID 141058574) is 3-chloro-3-cyclohexyl-4-phenylbutanenitrile.
What is the SMILES notation for 3-chloro-3-cyclohexyl-4-phenylbutanenitrile?
The canonical SMILES for 3-chloro-3-cyclohexyl-4-phenylbutanenitrile is N#CCC(Cl)(Cc1ccccc1)C1CCCCC1.
What is the InChIKey of 3-chloro-3-cyclohexyl-4-phenylbutanenitrile?
The InChIKey is JRAUIBSNIQFMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN/c17-16(11-12-18,15-9-5-2-6-10-15)13-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-11,13H2.
What are the key properties of 3-chloro-3-cyclohexyl-4-phenylbutanenitrile?
3-chloro-3-cyclohexyl-4-phenylbutanenitrile has a molecular weight of 261.80 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-cyclohexyl-4-phenylbutanenitrile is sourced from PubChem (CID 141058574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).