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

C11H11ClFNO — CID 84791704

IUPAC2-(2-chloro-3-fluoro-5-methoxyphenyl)-2-methylpropanenitrile
SMILESCOc1cc(F)c(Cl)c(C(C)(C)C#N)c1
InChIInChI=1S/C11H11ClFNO/c1-11(2,6-14)8-4-7(15-3)5-9(13)10(8)12/h4-5H,1-3H3
InChIKeyNFXIMEGUGGGZOW-UHFFFAOYSA-N
MW227.67 g/mol
LogP3.29
Rot. Bonds2

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

2-(2-chloro-3-fluoro-5-methoxyphenyl)-2-methylpropanenitrile (PubChem CID 84791704) has the molecular formula C11H11ClFNO and a molecular weight of 227.67 g/mol. Its IUPAC name is 2-(2-chloro-3-fluoro-5-methoxyphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(2-chloro-3-fluoro-5-methoxyphenyl)-2-methylpropanenitrile
PubChem CID84791704
Molecular FormulaC11H11ClFNO
Molecular Weight227.67 g/mol
Exact Mass227.05
IUPAC Name2-(2-chloro-3-fluoro-5-methoxyphenyl)-2-methylpropanenitrile
SMILESCOc1cc(F)c(Cl)c(C(C)(C)C#N)c1
InChIInChI=1S/C11H11ClFNO/c1-11(2,6-14)8-4-7(15-3)5-9(13)10(8)12/h4-5H,1-3H3
InChIKeyNFXIMEGUGGGZOW-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-fluoro-5-methoxyphenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(2-chloro-3-fluoro-5-methoxyphenyl)-2-methylpropanenitrile (CID 84791704) is 2-(2-chloro-3-fluoro-5-methoxyphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(2-chloro-3-fluoro-5-methoxyphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(2-chloro-3-fluoro-5-methoxyphenyl)-2-methylpropanenitrile is COc1cc(F)c(Cl)c(C(C)(C)C#N)c1.
What is the InChIKey of 2-(2-chloro-3-fluoro-5-methoxyphenyl)-2-methylpropanenitrile?
The InChIKey is NFXIMEGUGGGZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO/c1-11(2,6-14)8-4-7(15-3)5-9(13)10(8)12/h4-5H,1-3H3.
What are the key properties of 2-(2-chloro-3-fluoro-5-methoxyphenyl)-2-methylpropanenitrile?
2-(2-chloro-3-fluoro-5-methoxyphenyl)-2-methylpropanenitrile has a molecular weight of 227.67 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-fluoro-5-methoxyphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 84791704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).