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

C15H7BrCl2FNO — CID 43333887

IUPAC3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(F)cc1Br)c1c(Cl)cccc1Cl
InChIInChI=1S/C15H7BrCl2FNO/c16-11-6-8(19)4-5-9(11)15(21)10(7-20)14-12(17)2-1-3-13(14)18/h1-6,10H
InChIKeyJDGCTTSGCSSQCF-UHFFFAOYSA-N
MW387.04 g/mol
LogP5.39
Rot. Bonds3

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

3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile (PubChem CID 43333887) has the molecular formula C15H7BrCl2FNO and a molecular weight of 387.04 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
PubChem CID43333887
Molecular FormulaC15H7BrCl2FNO
Molecular Weight387.04 g/mol
Exact Mass384.91
IUPAC Name3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(F)cc1Br)c1c(Cl)cccc1Cl
InChIInChI=1S/C15H7BrCl2FNO/c16-11-6-8(19)4-5-9(11)15(21)10(7-20)14-12(17)2-1-3-13(14)18/h1-6,10H
InChIKeyJDGCTTSGCSSQCF-UHFFFAOYSA-N
XLogP5.39
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.04
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43333874
3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile
CID 107988524
2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile
CID 107972423
2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79213195
3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334244
2-(2,6-dichlorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43333833
3-(2,3-dichlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334550
3-(2,4-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955662
2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile
CID 79803289
3-(2,3-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64560290
3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 106687417
3-(2-bromo-5-fluorophenyl)-2-(4-bromophenyl)-3-oxopropanenitrile
CID 43334126

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile (CID 43333887) is 3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(F)cc1Br)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile?
The InChIKey is JDGCTTSGCSSQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrCl2FNO/c16-11-6-8(19)4-5-9(11)15(21)10(7-20)14-12(17)2-1-3-13(14)18/h1-6,10H.
What are the key properties of 3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile?
3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile has a molecular weight of 387.04 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43333887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).