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

C15H7BrCl2FNO — CID 107988524

IUPAC3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)cc1Br)c1ccc(F)cc1Cl
InChIInChI=1S/C15H7BrCl2FNO/c16-13-5-8(17)1-3-11(13)15(21)12(7-20)10-4-2-9(19)6-14(10)18/h1-6,12H
InChIKeyYSYAIAUULVESJG-UHFFFAOYSA-N
MW387.04 g/mol
LogP5.39
Rot. Bonds3

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

3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile (PubChem CID 107988524) has the molecular formula C15H7BrCl2FNO and a molecular weight of 387.04 g/mol. Its IUPAC name is 3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile
PubChem CID107988524
Molecular FormulaC15H7BrCl2FNO
Molecular Weight387.04 g/mol
Exact Mass384.91
IUPAC Name3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)cc1Br)c1ccc(F)cc1Cl
InChIInChI=1S/C15H7BrCl2FNO/c16-13-5-8(17)1-3-11(13)15(21)12(7-20)10-4-2-9(19)6-14(10)18/h1-6,12H
InChIKeyYSYAIAUULVESJG-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-(2-bromo-4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 107988507
3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43333887
3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile
CID 81110130
2-(2-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 62829637
2-(2,4-dichlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649588
2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 63037247
2-(2-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)-3-oxopropanenitrile
CID 63037595
2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile
CID 79754893
2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 43334391
3-(2-bromo-4-chlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 107988512
3-(2,3-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64560290
2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82788937

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile (CID 107988524) is 3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Cl)cc1Br)c1ccc(F)cc1Cl.
What is the InChIKey of 3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is YSYAIAUULVESJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrCl2FNO/c16-13-5-8(17)1-3-11(13)15(21)12(7-20)10-4-2-9(19)6-14(10)18/h1-6,12H.
What are the key properties of 3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile?
3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-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-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 107988524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).