2-(5-chloro-2-fluoro-3-methylphenyl)-2-methylpropanenitrile

C11H11ClFN — CID 84782003

IUPAC2-(5-chloro-2-fluoro-3-methylphenyl)-2-methylpropanenitrile
SMILESCc1cc(Cl)cc(C(C)(C)C#N)c1F
InChIInChI=1S/C11H11ClFN/c1-7-4-8(12)5-9(10(7)13)11(2,3)6-14/h4-5H,1-3H3
InChIKeyITLBLZXGIXIBCE-UHFFFAOYSA-N
MW211.67 g/mol
LogP3.59
Rot. Bonds1

About 2-(5-chloro-2-fluoro-3-methylphenyl)-2-methylpropanenitrile

2-(5-chloro-2-fluoro-3-methylphenyl)-2-methylpropanenitrile (PubChem CID 84782003) has the molecular formula C11H11ClFN and a molecular weight of 211.67 g/mol. Its IUPAC name is 2-(5-chloro-2-fluoro-3-methylphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-fluoro-3-methylphenyl)-2-methylpropanenitrile
PubChem CID84782003
Molecular FormulaC11H11ClFN
Molecular Weight211.67 g/mol
Exact Mass211.06
IUPAC Name2-(5-chloro-2-fluoro-3-methylphenyl)-2-methylpropanenitrile
SMILESCc1cc(Cl)cc(C(C)(C)C#N)c1F
InChIInChI=1S/C11H11ClFN/c1-7-4-8(12)5-9(10(7)13)11(2,3)6-14/h4-5H,1-3H3
InChIKeyITLBLZXGIXIBCE-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

1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene
CID 142362659
2-(4-chloro-3-fluoro-2,5-dimethylphenyl)-2-methylpropanenitrile
CID 84790557
2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile
CID 84782008
2-(4-chloro-2,6-difluorophenyl)-2-methylpropanenitrile
CID 69098751
2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile
CID 84784282
2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)-2-methylpropanenitrile
CID 84801158
2-(3-chloro-2-fluoro-6-methylphenyl)-2-methylpropanenitrile
CID 84782005
2-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile
CID 84783703
2-(2-chloro-3-fluoro-5-methoxyphenyl)-2-methylpropanenitrile
CID 84791704
2-(3-bromo-5-chloro-2,4-dimethylphenyl)-2-methylpropanenitrile
CID 84813865
2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile
CID 69098681
2-(6-fluoro-2,3-dimethylphenyl)-2-methylpropanenitrile
CID 84771971

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluoro-3-methylphenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(5-chloro-2-fluoro-3-methylphenyl)-2-methylpropanenitrile (CID 84782003) is 2-(5-chloro-2-fluoro-3-methylphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(5-chloro-2-fluoro-3-methylphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(5-chloro-2-fluoro-3-methylphenyl)-2-methylpropanenitrile is Cc1cc(Cl)cc(C(C)(C)C#N)c1F.
What is the InChIKey of 2-(5-chloro-2-fluoro-3-methylphenyl)-2-methylpropanenitrile?
The InChIKey is ITLBLZXGIXIBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN/c1-7-4-8(12)5-9(10(7)13)11(2,3)6-14/h4-5H,1-3H3.
What are the key properties of 2-(5-chloro-2-fluoro-3-methylphenyl)-2-methylpropanenitrile?
2-(5-chloro-2-fluoro-3-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-(5-chloro-2-fluoro-3-methylphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 84782003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).