2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile

C12H4BrF3N4O — CID 168606224

IUPAC2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(OC(F)(F)F)ccc1Br
InChIInChI=1S/C12H4BrF3N4O/c13-9-2-1-8(21-12(14,15)16)3-10(9)20-11(6-19)7(4-17)5-18/h1-3,20H
InChIKeyZSMTWDOGSIJIMD-UHFFFAOYSA-N
MW357.09 g/mol
LogP3.58
Rot. Bonds3

About 2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile

2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168606224) has the molecular formula C12H4BrF3N4O and a molecular weight of 357.09 g/mol. Its IUPAC name is 2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168606224
Molecular FormulaC12H4BrF3N4O
Molecular Weight357.09 g/mol
Exact Mass355.95
IUPAC Name2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(OC(F)(F)F)ccc1Br
InChIInChI=1S/C12H4BrF3N4O/c13-9-2-1-8(21-12(14,15)16)3-10(9)20-11(6-19)7(4-17)5-18/h1-3,20H
InChIKeyZSMTWDOGSIJIMD-UHFFFAOYSA-N
XLogP3.58
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.09
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168610416
[2-bromo-5-(trifluoromethoxy)phenyl]hydrazine;hydrochloride
CID 171026577
tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168610066
2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168606506
2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168609850
2-bromo-1-methyl-4-(trifluoromethoxy)benzene
CID 54333957
2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607453
[4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate
CID 168609856
2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609705
2-cyano-N-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide
CID 168520551
N-[2-bromo-4-(trifluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22621238
2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610584

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile (CID 168606224) is 2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(OC(F)(F)F)ccc1Br.
What is the InChIKey of 2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is ZSMTWDOGSIJIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4BrF3N4O/c13-9-2-1-8(21-12(14,15)16)3-10(9)20-11(6-19)7(4-17)5-18/h1-3,20H.
What are the key properties of 2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile?
2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 357.09 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).