2-(2,6-difluorobenzoyl)-3-methylbutanenitrile

C12H11F2NO — CID 61311256

IUPAC2-(2,6-difluorobenzoyl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)C(=O)c1c(F)cccc1F
InChIInChI=1S/C12H11F2NO/c1-7(2)8(6-15)12(16)11-9(13)4-3-5-10(11)14/h3-5,7-8H,1-2H3
InChIKeyGUGJDBQTUSFQNA-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.94
Rot. Bonds3

About 2-(2,6-difluorobenzoyl)-3-methylbutanenitrile

2-(2,6-difluorobenzoyl)-3-methylbutanenitrile (PubChem CID 61311256) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is 2-(2,6-difluorobenzoyl)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(2,6-difluorobenzoyl)-3-methylbutanenitrile
PubChem CID61311256
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name2-(2,6-difluorobenzoyl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)C(=O)c1c(F)cccc1F
InChIInChI=1S/C12H11F2NO/c1-7(2)8(6-15)12(16)11-9(13)4-3-5-10(11)14/h3-5,7-8H,1-2H3
InChIKeyGUGJDBQTUSFQNA-UHFFFAOYSA-N
XLogP2.94
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile
CID 65434987
2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile
CID 61314177
2-(1-cyanoethyl)-6-fluorobenzoic acid
CID 130135096
2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile
CID 61312210
2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile
CID 43334116
3-methyl-2-(2,3,5,6-tetramethylbenzoyl)butanenitrile
CID 116923772
3-methyl-2-(4-methylsulfanylbenzoyl)butanenitrile
CID 79214595
2-cyano-N-(2,4-difluorophenyl)-N,3-dimethylbutanamide
CID 115188569
3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile
CID 61312400
2-(2-bromo-4-chlorobenzoyl)-3-methylbutanenitrile
CID 107988492
2-chloro-N-(1-cyanopropyl)-6-fluorobenzamide
CID 61119070
N-(2-cyanopropyl)-2-fluoro-6-iodobenzamide
CID 71918653

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorobenzoyl)-3-methylbutanenitrile?
The IUPAC name of 2-(2,6-difluorobenzoyl)-3-methylbutanenitrile (CID 61311256) is 2-(2,6-difluorobenzoyl)-3-methylbutanenitrile.
What is the SMILES notation for 2-(2,6-difluorobenzoyl)-3-methylbutanenitrile?
The canonical SMILES for 2-(2,6-difluorobenzoyl)-3-methylbutanenitrile is CC(C)C(C#N)C(=O)c1c(F)cccc1F.
What is the InChIKey of 2-(2,6-difluorobenzoyl)-3-methylbutanenitrile?
The InChIKey is GUGJDBQTUSFQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO/c1-7(2)8(6-15)12(16)11-9(13)4-3-5-10(11)14/h3-5,7-8H,1-2H3.
What are the key properties of 2-(2,6-difluorobenzoyl)-3-methylbutanenitrile?
2-(2,6-difluorobenzoyl)-3-methylbutanenitrile has a molecular weight of 223.22 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorobenzoyl)-3-methylbutanenitrile is sourced from PubChem (CID 61311256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).