2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile

C12H6F2N4O — CID 168610432

IUPAC2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(CO)ccc(F)c1F
InChIInChI=1S/C12H6F2N4O/c13-9-2-1-7(6-19)12(11(9)14)18-10(5-17)8(3-15)4-16/h1-2,18-19H,6H2
InChIKeyKLCORRPZIZDSIO-UHFFFAOYSA-N
MW260.20 g/mol
LogP1.69
Rot. Bonds3

About 2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile

2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168610432) has the molecular formula C12H6F2N4O and a molecular weight of 260.20 g/mol. Its IUPAC name is 2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168610432
Molecular FormulaC12H6F2N4O
Molecular Weight260.20 g/mol
Exact Mass260.05
IUPAC Name2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(CO)ccc(F)c1F
InChIInChI=1S/C12H6F2N4O/c13-9-2-1-7(6-19)12(11(9)14)18-10(5-17)8(3-15)4-16/h1-2,18-19H,6H2
InChIKeyKLCORRPZIZDSIO-UHFFFAOYSA-N
XLogP1.69
TPSA103.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168610432) is 2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1c(CO)ccc(F)c1F.
What is the InChIKey of 2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is KLCORRPZIZDSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2N4O/c13-9-2-1-7(6-19)12(11(9)14)18-10(5-17)8(3-15)4-16/h1-2,18-19H,6H2.
What are the key properties of 2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 260.20 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).