2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile

C15H7BrClF2NO — CID 82771166

IUPAC2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(F)c(Cl)cc1F)c1ccccc1Br
InChIInChI=1S/C15H7BrClF2NO/c16-11-4-2-1-3-8(11)10(7-20)15(21)9-5-14(19)12(17)6-13(9)18/h1-6,10H
InChIKeyLURKFISIMKMSSB-UHFFFAOYSA-N
MW370.58 g/mol
LogP4.87
Rot. Bonds3

About 2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile

2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile (PubChem CID 82771166) has the molecular formula C15H7BrClF2NO and a molecular weight of 370.58 g/mol. Its IUPAC name is 2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile
PubChem CID82771166
Molecular FormulaC15H7BrClF2NO
Molecular Weight370.58 g/mol
Exact Mass368.94
IUPAC Name2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(F)c(Cl)cc1F)c1ccccc1Br
InChIInChI=1S/C15H7BrClF2NO/c16-11-4-2-1-3-8(11)10(7-20)15(21)9-5-14(19)12(17)6-13(9)18/h1-6,10H
InChIKeyLURKFISIMKMSSB-UHFFFAOYSA-N
XLogP4.87
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-(2-bromophenyl)-3-(4-chloro-2,5-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

2-(2-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 62829637
2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile
CID 65099049
3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 82773124
2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 62828763
3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 107988499
3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 114373103
2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82788937
2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile
CID 79754893
3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile
CID 107988524
3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333924
3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333938
3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43333887

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile (CID 82771166) is 2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1cc(F)c(Cl)cc1F)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile?
The InChIKey is LURKFISIMKMSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrClF2NO/c16-11-4-2-1-3-8(11)10(7-20)15(21)9-5-14(19)12(17)6-13(9)18/h1-6,10H.
What are the key properties of 2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile?
2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile has a molecular weight of 370.58 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 82771166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).