2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile

C11H4FIN4O — CID 168610310

IUPAC2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(I)c(F)c1O
InChIInChI=1S/C11H4FIN4O/c12-10-7(13)1-2-8(11(10)18)17-9(5-16)6(3-14)4-15/h1-2,17-18H
InChIKeyFBXXGKFUQMPNTI-UHFFFAOYSA-N
MW354.08 g/mol
LogP2.37
Rot. Bonds2

About 2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile

2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168610310) has the molecular formula C11H4FIN4O and a molecular weight of 354.08 g/mol. Its IUPAC name is 2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168610310
Molecular FormulaC11H4FIN4O
Molecular Weight354.08 g/mol
Exact Mass353.94
IUPAC Name2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(I)c(F)c1O
InChIInChI=1S/C11H4FIN4O/c12-10-7(13)1-2-8(11(10)18)17-9(5-16)6(3-14)4-15/h1-2,17-18H
InChIKeyFBXXGKFUQMPNTI-UHFFFAOYSA-N
XLogP2.37
TPSA103.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.08
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile
CID 168545094
2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606144
2-(5-chloro-2-iodoanilino)ethene-1,1,2-tricarbonitrile
CID 168606199
2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032
2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606201
2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid
CID 168608938
2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610128
methyl 2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetate
CID 168609742
2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606540
2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610702
2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606099
5-iodo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606431

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile (CID 168610310) is 2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(I)c(F)c1O.
What is the InChIKey of 2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is FBXXGKFUQMPNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4FIN4O/c12-10-7(13)1-2-8(11(10)18)17-9(5-16)6(3-14)4-15/h1-2,17-18H.
What are the key properties of 2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile?
2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 354.08 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).