2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile

C11H5FN4O — CID 168606144

IUPAC2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(O)cc1F
InChIInChI=1S/C11H5FN4O/c12-9-3-8(17)1-2-10(9)16-11(6-15)7(4-13)5-14/h1-3,16-17H
InChIKeyRZORPAWORMCRLN-UHFFFAOYSA-N
MW228.19 g/mol
LogP1.77
Rot. Bonds2

About 2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile

2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168606144) has the molecular formula C11H5FN4O and a molecular weight of 228.19 g/mol. Its IUPAC name is 2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168606144
Molecular FormulaC11H5FN4O
Molecular Weight228.19 g/mol
Exact Mass228.04
IUPAC Name2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(O)cc1F
InChIInChI=1S/C11H5FN4O/c12-9-3-8(17)1-2-10(9)16-11(6-15)7(4-13)5-14/h1-3,16-17H
InChIKeyRZORPAWORMCRLN-UHFFFAOYSA-N
XLogP1.77
TPSA103.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032
2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606099
2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606201
2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610128
2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile
CID 168610310
2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606540
2-cyano-3-(dimethylamino)-N-(2-fluoro-4-hydroxyphenyl)prop-2-enamide
CID 3329094
5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808
4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606194
5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide
CID 168610806
N-(2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanamide
CID 64795167
2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609923

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile (CID 168606144) is 2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(O)cc1F.
What is the InChIKey of 2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is RZORPAWORMCRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5FN4O/c12-9-3-8(17)1-2-10(9)16-11(6-15)7(4-13)5-14/h1-3,16-17H.
What are the key properties of 2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile?
2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 228.19 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).