2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile

C12H3F4IN4 — CID 168608727

IUPAC2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(F)cc(C(F)(F)F)c1I
InChIInChI=1S/C12H3F4IN4/c13-7-1-8(12(14,15)16)11(17)9(2-7)21-10(5-20)6(3-18)4-19/h1-2,21H
InChIKeyJQOGQMKXWMLZBL-UHFFFAOYSA-N
MW406.08 g/mol
LogP3.69
Rot. Bonds2

About 2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile

2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608727) has the molecular formula C12H3F4IN4 and a molecular weight of 406.08 g/mol. Its IUPAC name is 2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608727
Molecular FormulaC12H3F4IN4
Molecular Weight406.08 g/mol
Exact Mass405.93
IUPAC Name2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(F)cc(C(F)(F)F)c1I
InChIInChI=1S/C12H3F4IN4/c13-7-1-8(12(14,15)16)11(17)9(2-7)21-10(5-20)6(3-18)4-19/h1-2,21H
InChIKeyJQOGQMKXWMLZBL-UHFFFAOYSA-N
XLogP3.69
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.08
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168608727) is 2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(F)cc(C(F)(F)F)c1I.
What is the InChIKey of 2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is JQOGQMKXWMLZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F4IN4/c13-7-1-8(12(14,15)16)11(17)9(2-7)21-10(5-20)6(3-18)4-19/h1-2,21H.
What are the key properties of 2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 406.08 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).