2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile

C15H8BrClFNO — CID 107988482

IUPAC2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)c(F)c1)c1cccc(Br)c1
InChIInChI=1S/C15H8BrClFNO/c16-11-3-1-2-9(6-11)12(8-19)15(20)10-4-5-13(17)14(18)7-10/h1-7,12H
InChIKeyOEKZAZRHIOLMSN-UHFFFAOYSA-N
MW352.59 g/mol
LogP4.73
Rot. Bonds3

About 2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile

2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile (PubChem CID 107988482) has the molecular formula C15H8BrClFNO and a molecular weight of 352.59 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile
PubChem CID107988482
Molecular FormulaC15H8BrClFNO
Molecular Weight352.59 g/mol
Exact Mass350.95
IUPAC Name2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)c(F)c1)c1cccc(Br)c1
InChIInChI=1S/C15H8BrClFNO/c16-11-3-1-2-9(6-11)12(8-19)15(20)10-4-5-13(17)14(18)7-10/h1-7,12H
InChIKeyOEKZAZRHIOLMSN-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

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Related Compounds

3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile
CID 107988461
2-(3-bromophenyl)-3-(2,5-dichlorophenyl)-3-oxopropanenitrile
CID 43560765
2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43560768
2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 43560690
3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile
CID 82875579
3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43333981
2-(3-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096954
3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62830465
3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 107954485
2-(3-bromophenyl)-3-(5-bromothiophen-2-yl)-3-oxopropanenitrile
CID 43560772
3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 107988499
2-(3-bromophenyl)-3-(2-chlorofuran-3-yl)-3-oxopropanenitrile
CID 106687451

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile (CID 107988482) is 2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Cl)c(F)c1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is OEKZAZRHIOLMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClFNO/c16-11-3-1-2-9(6-11)12(8-19)15(20)10-4-5-13(17)14(18)7-10/h1-7,12H.
What are the key properties of 2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile?
2-(3-bromophenyl)-3-(4-chloro-3-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 2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 107988482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).