3-(4-chlorophenyl)-2-ethylbutanenitrile

C12H14ClN — CID 174281848

IUPAC3-(4-chlorophenyl)-2-ethylbutanenitrile
SMILESCCC(C#N)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN/c1-3-10(8-14)9(2)11-4-6-12(13)7-5-11/h4-7,9-10H,3H2,1-2H3
InChIKeyZBKXWHHMSLBIOA-UHFFFAOYSA-N
MW207.70 g/mol
LogP3.99
Rot. Bonds3

About 3-(4-chlorophenyl)-2-ethylbutanenitrile

3-(4-chlorophenyl)-2-ethylbutanenitrile (PubChem CID 174281848) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-ethylbutanenitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-ethylbutanenitrile
PubChem CID174281848
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC Name3-(4-chlorophenyl)-2-ethylbutanenitrile
SMILESCCC(C#N)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN/c1-3-10(8-14)9(2)11-4-6-12(13)7-5-11/h4-7,9-10H,3H2,1-2H3
InChIKeyZBKXWHHMSLBIOA-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-chlorophenyl)-4-methyl-3-oxohexanenitrile
CID 43156880
1-butan-2-yl-4-chlorobenzene;ethane
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2-(4-chlorophenyl)-2-(methylamino)acetonitrile;hydrochloride
CID 91664037
1-chloro-4-(3-methylbutan-2-yl)benzene;ethane
CID 166470462
2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile
CID 79132214
3-(4-chlorophenyl)-2-pyrrolidin-1-ylbutanenitrile
CID 82087024
[(1S)-1-(4-chlorophenyl)ethyl] thiocyanate
CID 58602680
2-[amino-(4-butan-2-ylphenyl)methyl]butanenitrile
CID 116946153
2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile
CID 60987657
2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354503
2-(4-chlorophenyl)hexan-3-ol
CID 83051446
2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile
CID 79127090

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-ethylbutanenitrile?
The IUPAC name of 3-(4-chlorophenyl)-2-ethylbutanenitrile (CID 174281848) is 3-(4-chlorophenyl)-2-ethylbutanenitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-2-ethylbutanenitrile?
The canonical SMILES for 3-(4-chlorophenyl)-2-ethylbutanenitrile is CCC(C#N)C(C)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-ethylbutanenitrile?
The InChIKey is ZBKXWHHMSLBIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN/c1-3-10(8-14)9(2)11-4-6-12(13)7-5-11/h4-7,9-10H,3H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-2-ethylbutanenitrile?
3-(4-chlorophenyl)-2-ethylbutanenitrile has a molecular weight of 207.70 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-ethylbutanenitrile is sourced from PubChem (CID 174281848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).