2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile

C12H3BrClF3N4O — CID 168606506

IUPAC2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(Cl)cc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H3BrClF3N4O/c13-7-1-8(14)11(10(2-7)22-12(15,16)17)21-9(5-20)6(3-18)4-19/h1-2,21H
InChIKeyDWIODEMAIGDEQV-UHFFFAOYSA-N
MW391.53 g/mol
LogP4.24
Rot. Bonds3

About 2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile

2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168606506) has the molecular formula C12H3BrClF3N4O and a molecular weight of 391.53 g/mol. Its IUPAC name is 2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168606506
Molecular FormulaC12H3BrClF3N4O
Molecular Weight391.53 g/mol
Exact Mass389.91
IUPAC Name2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(Cl)cc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H3BrClF3N4O/c13-7-1-8(14)11(10(2-7)22-12(15,16)17)21-9(5-20)6(3-18)4-19/h1-2,21H
InChIKeyDWIODEMAIGDEQV-UHFFFAOYSA-N
XLogP4.24
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3,4-dichloro-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168610676
2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168608107
2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168606224
2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168606410
5-bromo-1-chloro-2-methoxy-3-(trifluoromethoxy)benzene
CID 68757966
2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609705
2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607573
2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168607242
N-(4-bromo-2,6-dichlorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287359
5-bromo-1-chloro-2-isocyanato-3-(trifluoromethoxy)benzene
CID 169352238
2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168600544
3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610511

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile (CID 168606506) is 2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1c(Cl)cc(Br)cc1OC(F)(F)F.
What is the InChIKey of 2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is DWIODEMAIGDEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3BrClF3N4O/c13-7-1-8(14)11(10(2-7)22-12(15,16)17)21-9(5-20)6(3-18)4-19/h1-2,21H.
What are the key properties of 2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 391.53 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).