2-(4-chloro-3-fluoro-2,5-dimethylphenyl)-2-methylpropanenitrile

C12H13ClFN — CID 84790557

IUPAC2-(4-chloro-3-fluoro-2,5-dimethylphenyl)-2-methylpropanenitrile
SMILESCc1cc(C(C)(C)C#N)c(C)c(F)c1Cl
InChIInChI=1S/C12H13ClFN/c1-7-5-9(12(3,4)6-15)8(2)11(14)10(7)13/h5H,1-4H3
InChIKeyHVXCIIYTDXFGHP-UHFFFAOYSA-N
MW225.69 g/mol
LogP3.90
Rot. Bonds1

About 2-(4-chloro-3-fluoro-2,5-dimethylphenyl)-2-methylpropanenitrile

2-(4-chloro-3-fluoro-2,5-dimethylphenyl)-2-methylpropanenitrile (PubChem CID 84790557) has the molecular formula C12H13ClFN and a molecular weight of 225.69 g/mol. Its IUPAC name is 2-(4-chloro-3-fluoro-2,5-dimethylphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-chloro-3-fluoro-2,5-dimethylphenyl)-2-methylpropanenitrile
PubChem CID84790557
Molecular FormulaC12H13ClFN
Molecular Weight225.69 g/mol
Exact Mass225.07
IUPAC Name2-(4-chloro-3-fluoro-2,5-dimethylphenyl)-2-methylpropanenitrile
SMILESCc1cc(C(C)(C)C#N)c(C)c(F)c1Cl
InChIInChI=1S/C12H13ClFN/c1-7-5-9(12(3,4)6-15)8(2)11(14)10(7)13/h5H,1-4H3
InChIKeyHVXCIIYTDXFGHP-UHFFFAOYSA-N
XLogP3.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.69
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluoro-2,5-dimethylphenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(4-chloro-3-fluoro-2,5-dimethylphenyl)-2-methylpropanenitrile (CID 84790557) is 2-(4-chloro-3-fluoro-2,5-dimethylphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-chloro-3-fluoro-2,5-dimethylphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(4-chloro-3-fluoro-2,5-dimethylphenyl)-2-methylpropanenitrile is Cc1cc(C(C)(C)C#N)c(C)c(F)c1Cl.
What is the InChIKey of 2-(4-chloro-3-fluoro-2,5-dimethylphenyl)-2-methylpropanenitrile?
The InChIKey is HVXCIIYTDXFGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN/c1-7-5-9(12(3,4)6-15)8(2)11(14)10(7)13/h5H,1-4H3.
What are the key properties of 2-(4-chloro-3-fluoro-2,5-dimethylphenyl)-2-methylpropanenitrile?
2-(4-chloro-3-fluoro-2,5-dimethylphenyl)-2-methylpropanenitrile has a molecular weight of 225.69 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluoro-2,5-dimethylphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 84790557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).