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

C12H13ClFNO — CID 84801158

IUPAC2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)-2-methylpropanenitrile
SMILESCOc1c(Cl)cc(C)c(F)c1C(C)(C)C#N
InChIInChI=1S/C12H13ClFNO/c1-7-5-8(13)11(16-4)9(10(7)14)12(2,3)6-15/h5H,1-4H3
InChIKeySRPISFDOZATMOI-UHFFFAOYSA-N
MW241.69 g/mol
LogP3.60
Rot. Bonds2

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

2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)-2-methylpropanenitrile (PubChem CID 84801158) has the molecular formula C12H13ClFNO and a molecular weight of 241.69 g/mol. Its IUPAC name is 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)-2-methylpropanenitrile
PubChem CID84801158
Molecular FormulaC12H13ClFNO
Molecular Weight241.69 g/mol
Exact Mass241.07
IUPAC Name2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)-2-methylpropanenitrile
SMILESCOc1c(Cl)cc(C)c(F)c1C(C)(C)C#N
InChIInChI=1S/C12H13ClFNO/c1-7-5-8(13)11(16-4)9(10(7)14)12(2,3)6-15/h5H,1-4H3
InChIKeySRPISFDOZATMOI-UHFFFAOYSA-N
XLogP3.60
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.69
LogP ≤ 53.60
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)-2-methylpropanenitrile?
The IUPAC name of 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)-2-methylpropanenitrile (CID 84801158) is 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)-2-methylpropanenitrile is COc1c(Cl)cc(C)c(F)c1C(C)(C)C#N.
What is the InChIKey of 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)-2-methylpropanenitrile?
The InChIKey is SRPISFDOZATMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO/c1-7-5-8(13)11(16-4)9(10(7)14)12(2,3)6-15/h5H,1-4H3.
What are the key properties of 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)-2-methylpropanenitrile?
2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)-2-methylpropanenitrile has a molecular weight of 241.69 g/mol, XLogP of 3.60, 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)-2-methylpropanenitrile is sourced from PubChem (CID 84801158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).