2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile

C15H8BrF2NO — CID 43334116

IUPAC2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1c(F)cccc1F)c1ccc(Br)cc1
InChIInChI=1S/C15H8BrF2NO/c16-10-6-4-9(5-7-10)11(8-19)15(20)14-12(17)2-1-3-13(14)18/h1-7,11H
InChIKeySDUAHICUPPYDSP-UHFFFAOYSA-N
MW336.14 g/mol
LogP4.22
Rot. Bonds3

About 2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile

2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile (PubChem CID 43334116) has the molecular formula C15H8BrF2NO and a molecular weight of 336.14 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile
PubChem CID43334116
Molecular FormulaC15H8BrF2NO
Molecular Weight336.14 g/mol
Exact Mass334.98
IUPAC Name2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1c(F)cccc1F)c1ccc(Br)cc1
InChIInChI=1S/C15H8BrF2NO/c16-10-6-4-9(5-7-10)11(8-19)15(20)14-12(17)2-1-3-13(14)18/h1-7,11H
InChIKeySDUAHICUPPYDSP-UHFFFAOYSA-N
XLogP4.22
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-bromo-5-fluorophenyl)-2-(4-bromophenyl)-3-oxopropanenitrile
CID 43334126
2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 43334122
3-(2-fluorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334238
2-(4-bromophenyl)-2-cyanoacetamide
CID 122640537
3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 82798200
3-(2-chloro-6-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 61496663
(2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 86314935
2-(2,6-difluorobenzoyl)-3-methylbutanenitrile
CID 61311256
2-(4-chlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649429
2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096946
2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile
CID 106687422
(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile
CID 93260204

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile (CID 43334116) is 2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1c(F)cccc1F)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile?
The InChIKey is SDUAHICUPPYDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF2NO/c16-10-6-4-9(5-7-10)11(8-19)15(20)14-12(17)2-1-3-13(14)18/h1-7,11H.
What are the key properties of 2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile?
2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile has a molecular weight of 336.14 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43334116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).