2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile

C15H7BrF3NO — CID 65099049

IUPAC2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile
SMILESN#CC(C(=O)c1c(F)cc(F)cc1F)c1ccccc1Br
InChIInChI=1S/C15H7BrF3NO/c16-11-4-2-1-3-9(11)10(7-20)15(21)14-12(18)5-8(17)6-13(14)19/h1-6,10H
InChIKeyYTGPHVHIHJLOPS-UHFFFAOYSA-N
MW354.13 g/mol
LogP4.36
Rot. Bonds3

About 2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile

2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile (PubChem CID 65099049) has the molecular formula C15H7BrF3NO and a molecular weight of 354.13 g/mol. Its IUPAC name is 2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile
PubChem CID65099049
Molecular FormulaC15H7BrF3NO
Molecular Weight354.13 g/mol
Exact Mass352.97
IUPAC Name2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile
SMILESN#CC(C(=O)c1c(F)cc(F)cc1F)c1ccccc1Br
InChIInChI=1S/C15H7BrF3NO/c16-11-4-2-1-3-9(11)10(7-20)15(21)14-12(18)5-8(17)6-13(14)19/h1-6,10H
InChIKeyYTGPHVHIHJLOPS-UHFFFAOYSA-N
XLogP4.36
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.13
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 62829637
2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile
CID 82771166
2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65152944
2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 62828763
3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 114373103
2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 62828421
3-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64559524
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 107988499
2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile
CID 55118130
3-(3-bromo-5-fluorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64560683
2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile
CID 43334116

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile?
The IUPAC name of 2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile (CID 65099049) is 2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile.
What is the SMILES notation for 2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile?
The canonical SMILES for 2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile is N#CC(C(=O)c1c(F)cc(F)cc1F)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile?
The InChIKey is YTGPHVHIHJLOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrF3NO/c16-11-4-2-1-3-9(11)10(7-20)15(21)14-12(18)5-8(17)6-13(14)19/h1-6,10H.
What are the key properties of 2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile?
2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile has a molecular weight of 354.13 g/mol, XLogP of 4.36, 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-oxo-3-(2,4,6-trifluorophenyl)propanenitrile is sourced from PubChem (CID 65099049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).