3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile

C15H7BrF3NO — CID 107955663

IUPAC3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(F)c(Br)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C15H7BrF3NO/c16-13-5-8(1-2-14(13)19)15(21)12(7-20)9-3-10(17)6-11(18)4-9/h1-6,12H
InChIKeyXBXGOGVSOXFDCF-UHFFFAOYSA-N
MW354.13 g/mol
LogP4.36
Rot. Bonds3

About 3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile

3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile (PubChem CID 107955663) has the molecular formula C15H7BrF3NO and a molecular weight of 354.13 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
PubChem CID107955663
Molecular FormulaC15H7BrF3NO
Molecular Weight354.13 g/mol
Exact Mass352.97
IUPAC Name3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(F)c(Br)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C15H7BrF3NO/c16-13-5-8(1-2-14(13)19)15(21)12(7-20)9-3-10(17)6-11(18)4-9/h1-6,12H
InChIKeyXBXGOGVSOXFDCF-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

3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107972454
3-(3,4-dichlorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 61496328
3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 114021353
3-(2,4-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955662
3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 104853043
3-(3-bromo-2-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955661
3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile
CID 107988461
3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile
CID 82875579
3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 81471888
3-(2-bromo-3-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107982684
2-bromo-1-(3-bromo-4-fluorophenyl)-2-chloroethanone
CID 155932134
3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 107988499

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile (CID 107955663) is 3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(F)c(Br)c1)c1cc(F)cc(F)c1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The InChIKey is XBXGOGVSOXFDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrF3NO/c16-13-5-8(1-2-14(13)19)15(21)12(7-20)9-3-10(17)6-11(18)4-9/h1-6,12H.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile 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 3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 107955663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).