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

C15H7BrClF2NO — CID 107956540

IUPAC3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(Cl)cc(Br)c1)c1ccc(F)cc1F
InChIInChI=1S/C15H7BrClF2NO/c16-9-3-8(4-10(17)5-9)15(21)13(7-20)12-2-1-11(18)6-14(12)19/h1-6,13H
InChIKeyNNJIDEWIZVCENV-UHFFFAOYSA-N
MW370.58 g/mol
LogP4.87
Rot. Bonds3

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

3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile (PubChem CID 107956540) has the molecular formula C15H7BrClF2NO and a molecular weight of 370.58 g/mol. Its IUPAC name is 3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
PubChem CID107956540
Molecular FormulaC15H7BrClF2NO
Molecular Weight370.58 g/mol
Exact Mass368.94
IUPAC Name3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(Cl)cc(Br)c1)c1ccc(F)cc1F
InChIInChI=1S/C15H7BrClF2NO/c16-9-3-8(4-10(17)5-9)15(21)13(7-20)12-2-1-11(18)6-14(12)19/h1-6,13H
InChIKeyNNJIDEWIZVCENV-UHFFFAOYSA-N
XLogP4.87
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-5-fluorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64560683
3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 107954485
2-(2,4-difluorophenyl)-3-(4-fluorophenyl)-3-oxopropanenitrile
CID 64560102
2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile
CID 64560875
3-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64559524
2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 64561063
3-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64558760
2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile
CID 64559333
3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile
CID 107955073
2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile
CID 107972423
3-(2,3-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64560290
3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile
CID 107988524

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile (CID 107956540) is 3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1cc(Cl)cc(Br)c1)c1ccc(F)cc1F.
What is the InChIKey of 3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile?
The InChIKey is NNJIDEWIZVCENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrClF2NO/c16-9-3-8(4-10(17)5-9)15(21)13(7-20)12-2-1-11(18)6-14(12)19/h1-6,13H.
What are the key properties of 3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile?
3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile has a molecular weight of 370.58 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 107956540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).