2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile

C12H4F3IN4 — CID 168609701

IUPAC2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(C(F)(F)F)c(I)c1
InChIInChI=1S/C12H4F3IN4/c13-12(14,15)9-2-1-8(3-10(9)16)20-11(6-19)7(4-17)5-18/h1-3,20H
InChIKeyYDIJVRUPBHVYPR-UHFFFAOYSA-N
MW388.09 g/mol
LogP3.55
Rot. Bonds2

About 2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile

2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609701) has the molecular formula C12H4F3IN4 and a molecular weight of 388.09 g/mol. Its IUPAC name is 2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168609701
Molecular FormulaC12H4F3IN4
Molecular Weight388.09 g/mol
Exact Mass387.94
IUPAC Name2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(C(F)(F)F)c(I)c1
InChIInChI=1S/C12H4F3IN4/c13-12(14,15)9-2-1-8(3-10(9)16)20-11(6-19)7(4-17)5-18/h1-3,20H
InChIKeyYDIJVRUPBHVYPR-UHFFFAOYSA-N
XLogP3.55
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.09
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610702
2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168601022
2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608727
2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168610628
2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168600572
2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607528
2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607573
2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610420
2-[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]anilino]ethene-1,1,2-tricarbonitrile
CID 168608075
2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609923
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798

Frequently Asked Questions

What is the IUPAC name of 2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168609701) is 2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(C(F)(F)F)c(I)c1.
What is the InChIKey of 2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is YDIJVRUPBHVYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F3IN4/c13-12(14,15)9-2-1-8(3-10(9)16)20-11(6-19)7(4-17)5-18/h1-3,20H.
What are the key properties of 2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 388.09 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).