3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile

C15H8BrClFNO — CID 107988499

IUPAC3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)c(Br)c1)c1ccccc1F
InChIInChI=1S/C15H8BrClFNO/c16-12-7-9(5-6-13(12)17)15(20)11(8-19)10-3-1-2-4-14(10)18/h1-7,11H
InChIKeyVQMLALUXYYOFLV-UHFFFAOYSA-N
MW352.59 g/mol
LogP4.73
Rot. Bonds3

About 3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile

3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile (PubChem CID 107988499) has the molecular formula C15H8BrClFNO and a molecular weight of 352.59 g/mol. Its IUPAC name is 3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
PubChem CID107988499
Molecular FormulaC15H8BrClFNO
Molecular Weight352.59 g/mol
Exact Mass350.95
IUPAC Name3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)c(Br)c1)c1ccccc1F
InChIInChI=1S/C15H8BrClFNO/c16-12-7-9(5-6-13(12)17)15(20)11(8-19)10-3-1-2-4-14(10)18/h1-7,11H
InChIKeyVQMLALUXYYOFLV-UHFFFAOYSA-N
XLogP4.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.59
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-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-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 114373103
2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile
CID 82771166
3-(4-bromophenyl)-2-(3-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82803339
2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile
CID 107988482
3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile
CID 82875579
2-(2-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 62829637
2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile
CID 107988493
3-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 62275930
3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile
CID 107988461
2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile
CID 65099049
3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955663
3-(2-bromo-3-methylphenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 107982685

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile (CID 107988499) is 3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Cl)c(Br)c1)c1ccccc1F.
What is the InChIKey of 3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is VQMLALUXYYOFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClFNO/c16-12-7-9(5-6-13(12)17)15(20)11(8-19)10-3-1-2-4-14(10)18/h1-7,11H.
What are the key properties of 3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile?
3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 352.59 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 107988499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).