2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile

C10H4Cl2F3NO — CID 15613829

IUPAC2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
SMILESN#CC(C(=O)C(F)(F)F)c1c(Cl)cccc1Cl
InChIInChI=1S/C10H4Cl2F3NO/c11-6-2-1-3-7(12)8(6)5(4-16)9(17)10(13,14)15/h1-3,5H
InChIKeyIPGCYLKXQOZBKB-UHFFFAOYSA-N
MW282.05 g/mol
LogP3.73
Rot. Bonds2

About 2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile

2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile (PubChem CID 15613829) has the molecular formula C10H4Cl2F3NO and a molecular weight of 282.05 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
PubChem CID15613829
Molecular FormulaC10H4Cl2F3NO
Molecular Weight282.05 g/mol
Exact Mass280.96
IUPAC Name2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
SMILESN#CC(C(=O)C(F)(F)F)c1c(Cl)cccc1Cl
InChIInChI=1S/C10H4Cl2F3NO/c11-6-2-1-3-7(12)8(6)5(4-16)9(17)10(13,14)15/h1-3,5H
InChIKeyIPGCYLKXQOZBKB-UHFFFAOYSA-N
XLogP3.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.05
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 66875056
2-(2,6-dichlorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43333833
2-(2,6-dichlorophenyl)-3-oxopentanenitrile
CID 43156692
2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 43156682
3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43333874
(2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 86314935
2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 43334022
4,4,4-trifluoro-3-oxo-2-(2,3,5-trichlorophenyl)butanenitrile
CID 19705109
2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile
CID 43156687
3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 106687417
3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43333887
2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 113422114

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile?
The IUPAC name of 2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile (CID 15613829) is 2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile?
The canonical SMILES for 2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile is N#CC(C(=O)C(F)(F)F)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile?
The InChIKey is IPGCYLKXQOZBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2F3NO/c11-6-2-1-3-7(12)8(6)5(4-16)9(17)10(13,14)15/h1-3,5H.
What are the key properties of 2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile?
2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile has a molecular weight of 282.05 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile is sourced from PubChem (CID 15613829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).