2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile

C11H11ClFNO — CID 84791709

IUPAC2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile
SMILESCOc1c(Cl)cc(C)c(F)c1C(C)C#N
InChIInChI=1S/C11H11ClFNO/c1-6-4-8(12)11(15-3)9(10(6)13)7(2)5-14/h4,7H,1-3H3
InChIKeyACMXCLPRSKAODH-UHFFFAOYSA-N
MW227.67 g/mol
LogP3.42
Rot. Bonds2

About 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile

2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile (PubChem CID 84791709) has the molecular formula C11H11ClFNO and a molecular weight of 227.67 g/mol. Its IUPAC name is 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile
PubChem CID84791709
Molecular FormulaC11H11ClFNO
Molecular Weight227.67 g/mol
Exact Mass227.05
IUPAC Name2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile
SMILESCOc1c(Cl)cc(C)c(F)c1C(C)C#N
InChIInChI=1S/C11H11ClFNO/c1-6-4-8(12)11(15-3)9(10(6)13)7(2)5-14/h4,7H,1-3H3
InChIKeyACMXCLPRSKAODH-UHFFFAOYSA-N
XLogP3.42
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile?
The IUPAC name of 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile (CID 84791709) is 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile.
What is the SMILES notation for 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile?
The canonical SMILES for 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile is COc1c(Cl)cc(C)c(F)c1C(C)C#N.
What is the InChIKey of 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile?
The InChIKey is ACMXCLPRSKAODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO/c1-6-4-8(12)11(15-3)9(10(6)13)7(2)5-14/h4,7H,1-3H3.
What are the key properties of 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile?
2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile has a molecular weight of 227.67 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile is sourced from PubChem (CID 84791709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).