2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile

C11H11ClFN — CID 84782008

IUPAC2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile
SMILESCc1cc(Cl)c(F)cc1C(C)(C)C#N
InChIInChI=1S/C11H11ClFN/c1-7-4-9(12)10(13)5-8(7)11(2,3)6-14/h4-5H,1-3H3
InChIKeyNKFGXNZXOXQUMF-UHFFFAOYSA-N
MW211.67 g/mol
LogP3.59
Rot. Bonds1

About 2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile

2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile (PubChem CID 84782008) has the molecular formula C11H11ClFN and a molecular weight of 211.67 g/mol. Its IUPAC name is 2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile
PubChem CID84782008
Molecular FormulaC11H11ClFN
Molecular Weight211.67 g/mol
Exact Mass211.06
IUPAC Name2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile
SMILESCc1cc(Cl)c(F)cc1C(C)(C)C#N
InChIInChI=1S/C11H11ClFN/c1-7-4-9(12)10(13)5-8(7)11(2,3)6-14/h4-5H,1-3H3
InChIKeyNKFGXNZXOXQUMF-UHFFFAOYSA-N
XLogP3.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzeneacetonitrile, alpha-butyl-4-chloro-
CID 11041961
1-(4-Chlorophenyl)cyclopentanecarbonitrile
CID 97384
1-(4-Chlorophenyl)cyclobutanecarbonitrile
CID 98621
1-(4-Chlorophenyl)cyclohexanecarbonitrile
CID 116613
2-(4-Chlorophenyl)pentanenitrile
CID 12343246
Hydrocinnamonitrile, p-chloro-beta-methyl-
CID 3071100
2-(4-Chlorophenyl)propiononitrile
CID 102762
4-Chloro-2-methylbenzonitrile
CID 142742
5-Chloro-2-methylbenzonitrile
CID 142743
Benzeneacetonitrile, alpha-butyl-4-chloro-alpha-(chloromethyl)-
CID 22415364
1-(p-Chlorophenyl)cyclopropanecarbonitrile
CID 98666
2-(4-Chlorophenyl)-4-methylpentanenitrile
CID 56604822

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile (CID 84782008) is 2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile is Cc1cc(Cl)c(F)cc1C(C)(C)C#N.
What is the InChIKey of 2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile?
The InChIKey is NKFGXNZXOXQUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN/c1-7-4-9(12)10(13)5-8(7)11(2,3)6-14/h4-5H,1-3H3.
What are the key properties of 2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile?
2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile has a molecular weight of 211.67 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 84782008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).