2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile

C12H3Cl2F3N4 — CID 168607573

IUPAC2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(C(F)(F)F)ccc(Cl)c1Cl
InChIInChI=1S/C12H3Cl2F3N4/c13-8-2-1-7(12(15,16)17)11(10(8)14)21-9(5-20)6(3-18)4-19/h1-2,21H
InChIKeyQNLJVZAINCTWDB-UHFFFAOYSA-N
MW331.08 g/mol
LogP4.25
Rot. Bonds2

About 2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile

2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607573) has the molecular formula C12H3Cl2F3N4 and a molecular weight of 331.08 g/mol. Its IUPAC name is 2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168607573
Molecular FormulaC12H3Cl2F3N4
Molecular Weight331.08 g/mol
Exact Mass329.97
IUPAC Name2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(C(F)(F)F)ccc(Cl)c1Cl
InChIInChI=1S/C12H3Cl2F3N4/c13-8-2-1-7(12(15,16)17)11(10(8)14)21-9(5-20)6(3-18)4-19/h1-2,21H
InChIKeyQNLJVZAINCTWDB-UHFFFAOYSA-N
XLogP4.25
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.08
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168600544
2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168601022
2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609701
2-cyano-N-[2,6-dichloro-3-(trifluoromethyl)phenyl]acetamide
CID 168521011
2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608491
2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168606506
2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile
CID 168608929
1,2-dichloro-3-methyl-4-(trifluoromethyl)benzene
CID 14745915
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
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanopropanamide
CID 94285475
2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608727

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168607573) is 2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1c(C(F)(F)F)ccc(Cl)c1Cl.
What is the InChIKey of 2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is QNLJVZAINCTWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl2F3N4/c13-8-2-1-7(12(15,16)17)11(10(8)14)21-9(5-20)6(3-18)4-19/h1-2,21H.
What are the key properties of 2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 331.08 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).