3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile

C15H7Cl3FNO — CID 43333874

IUPAC3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)cc1F)c1c(Cl)cccc1Cl
InChIInChI=1S/C15H7Cl3FNO/c16-8-4-5-9(13(19)6-8)15(21)10(7-20)14-11(17)2-1-3-12(14)18/h1-6,10H
InChIKeyFQAZIIUPVPLHLJ-UHFFFAOYSA-N
MW342.58 g/mol
LogP5.28
Rot. Bonds3

About 3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile

3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile (PubChem CID 43333874) has the molecular formula C15H7Cl3FNO and a molecular weight of 342.58 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
PubChem CID43333874
Molecular FormulaC15H7Cl3FNO
Molecular Weight342.58 g/mol
Exact Mass340.96
IUPAC Name3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)cc1F)c1c(Cl)cccc1Cl
InChIInChI=1S/C15H7Cl3FNO/c16-8-4-5-9(13(19)6-8)15(21)10(7-20)14-11(17)2-1-3-12(14)18/h1-6,10H
InChIKeyFQAZIIUPVPLHLJ-UHFFFAOYSA-N
XLogP5.28
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.58
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82788937
3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43333887
2-(2-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 62829637
2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79213195
2-(2,6-dichlorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43333833
2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 15613829
2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile
CID 79803289
2-(2,4-dichlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649588
2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile
CID 107972423
2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile
CID 79754893
3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334244
2-(4-chlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649429

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile (CID 43333874) is 3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Cl)cc1F)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile?
The InChIKey is FQAZIIUPVPLHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl3FNO/c16-8-4-5-9(13(19)6-8)15(21)10(7-20)14-11(17)2-1-3-12(14)18/h1-6,10H.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile?
3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile has a molecular weight of 342.58 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43333874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).