2-[[3-bromo-2-(difluoromethoxy)-4-fluorophenyl]hydrazinylidene]propanedinitrile

C10H4BrF3N4O — CID 169338667

IUPAC2-[[3-bromo-2-(difluoromethoxy)-4-fluorophenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc(F)c(Br)c1OC(F)F
InChIInChI=1S/C10H4BrF3N4O/c11-8-6(12)1-2-7(9(8)19-10(13)14)18-17-5(3-15)4-16/h1-2,10,18H
InChIKeyJGOPHKPUPPIFGE-UHFFFAOYSA-N
MW333.07 g/mol
LogP3.00
Rot. Bonds4

About 2-[[3-bromo-2-(difluoromethoxy)-4-fluorophenyl]hydrazinylidene]propanedinitrile

2-[[3-bromo-2-(difluoromethoxy)-4-fluorophenyl]hydrazinylidene]propanedinitrile (PubChem CID 169338667) has the molecular formula C10H4BrF3N4O and a molecular weight of 333.07 g/mol. Its IUPAC name is 2-[[3-bromo-2-(difluoromethoxy)-4-fluorophenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-bromo-2-(difluoromethoxy)-4-fluorophenyl]hydrazinylidene]propanedinitrile
PubChem CID169338667
Molecular FormulaC10H4BrF3N4O
Molecular Weight333.07 g/mol
Exact Mass331.95
IUPAC Name2-[[3-bromo-2-(difluoromethoxy)-4-fluorophenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc(F)c(Br)c1OC(F)F
InChIInChI=1S/C10H4BrF3N4O/c11-8-6(12)1-2-7(9(8)19-10(13)14)18-17-5(3-15)4-16/h1-2,10,18H
InChIKeyJGOPHKPUPPIFGE-UHFFFAOYSA-N
XLogP3.00
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.07
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-bromo-2-(difluoromethoxy)-4-fluorophenyl]-2-cyanoacetamide
CID 168521148
2-[[2-(difluoromethoxy)-4-methylphenyl]hydrazinylidene]propanedinitrile
CID 169339391
2-[(2-cyano-3,4-difluorophenyl)hydrazinylidene]propanedinitrile
CID 169340874
2-[[4-(difluoromethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169337420
2-[(2,5-difluorophenyl)hydrazinylidene]propanedinitrile
CID 169341882
2-[(4-bromo-2-methoxy-3-methylphenyl)hydrazinylidene]propanedinitrile
CID 169338883
2-[(2-fluorophenyl)hydrazinylidene]propanedinitrile
CID 4229918
2-[(3-bromo-2,4-dichlorophenyl)hydrazinylidene]propanedinitrile
CID 169341444
2-[(2-bromophenyl)hydrazinylidene]propanedinitrile
CID 779795
2-[(2-bromo-4-chloro-6-fluorophenyl)hydrazinylidene]propanedinitrile
CID 169337375
2-[(4-ethynyl-2-fluorophenyl)hydrazinylidene]propanedinitrile
CID 169340845
2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile
CID 169341937

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-2-(difluoromethoxy)-4-fluorophenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[3-bromo-2-(difluoromethoxy)-4-fluorophenyl]hydrazinylidene]propanedinitrile (CID 169338667) is 2-[[3-bromo-2-(difluoromethoxy)-4-fluorophenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-bromo-2-(difluoromethoxy)-4-fluorophenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[3-bromo-2-(difluoromethoxy)-4-fluorophenyl]hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1ccc(F)c(Br)c1OC(F)F.
What is the InChIKey of 2-[[3-bromo-2-(difluoromethoxy)-4-fluorophenyl]hydrazinylidene]propanedinitrile?
The InChIKey is JGOPHKPUPPIFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF3N4O/c11-8-6(12)1-2-7(9(8)19-10(13)14)18-17-5(3-15)4-16/h1-2,10,18H.
What are the key properties of 2-[[3-bromo-2-(difluoromethoxy)-4-fluorophenyl]hydrazinylidene]propanedinitrile?
2-[[3-bromo-2-(difluoromethoxy)-4-fluorophenyl]hydrazinylidene]propanedinitrile has a molecular weight of 333.07 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-2-(difluoromethoxy)-4-fluorophenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169338667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).