2-[3,4-dichloro-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile

C12H3Cl2F3N4O — CID 168610676

IUPAC2-[3,4-dichloro-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(Cl)c(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C12H3Cl2F3N4O/c13-8-1-7(21-9(5-20)6(3-18)4-19)2-10(11(8)14)22-12(15,16)17/h1-2,21H
InChIKeyBIGYGRRTPZRPDZ-UHFFFAOYSA-N
MW347.08 g/mol
LogP4.13
Rot. Bonds3

About 2-[3,4-dichloro-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile

2-[3,4-dichloro-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168610676) has the molecular formula C12H3Cl2F3N4O and a molecular weight of 347.08 g/mol. Its IUPAC name is 2-[3,4-dichloro-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3,4-dichloro-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168610676
Molecular FormulaC12H3Cl2F3N4O
Molecular Weight347.08 g/mol
Exact Mass345.96
IUPAC Name2-[3,4-dichloro-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(Cl)c(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C12H3Cl2F3N4O/c13-8-1-7(21-9(5-20)6(3-18)4-19)2-10(11(8)14)22-12(15,16)17/h1-2,21H
InChIKeyBIGYGRRTPZRPDZ-UHFFFAOYSA-N
XLogP4.13
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.08
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3,4-dichloro-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-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168606506
2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168600544
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609923
2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607528
2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168606224
2-[(4-chloro-1H-indazol-6-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168610083
2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607573
2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile
CID 168606921
2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608491
2-chloro-4-(1,2,2-tricyanoethenylamino)benzenecarbothioamide
CID 168610671
2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610420

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dichloro-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3,4-dichloro-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile (CID 168610676) is 2-[3,4-dichloro-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3,4-dichloro-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3,4-dichloro-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(Cl)c(Cl)c(OC(F)(F)F)c1.
What is the InChIKey of 2-[3,4-dichloro-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is BIGYGRRTPZRPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl2F3N4O/c13-8-1-7(21-9(5-20)6(3-18)4-19)2-10(11(8)14)22-12(15,16)17/h1-2,21H.
What are the key properties of 2-[3,4-dichloro-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile?
2-[3,4-dichloro-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 347.08 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dichloro-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).