2-[2-(2,2-dimethylpropoxy)-6-fluoroanilino]ethene-1,1,2-tricarbonitrile

C16H15FN4O — CID 168609538

IUPAC2-[2-(2,2-dimethylpropoxy)-6-fluoroanilino]ethene-1,1,2-tricarbonitrile
SMILESCC(C)(C)COc1cccc(F)c1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C16H15FN4O/c1-16(2,3)10-22-14-6-4-5-12(17)15(14)21-13(9-20)11(7-18)8-19/h4-6,21H,10H2,1-3H3
InChIKeyQAFBQFOWDLJKLV-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.49
Rot. Bonds4

About 2-[2-(2,2-dimethylpropoxy)-6-fluoroanilino]ethene-1,1,2-tricarbonitrile

2-[2-(2,2-dimethylpropoxy)-6-fluoroanilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609538) has the molecular formula C16H15FN4O and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropoxy)-6-fluoroanilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2-(2,2-dimethylpropoxy)-6-fluoroanilino]ethene-1,1,2-tricarbonitrile
PubChem CID168609538
Molecular FormulaC16H15FN4O
Molecular Weight298.32 g/mol
Exact Mass298.12
IUPAC Name2-[2-(2,2-dimethylpropoxy)-6-fluoroanilino]ethene-1,1,2-tricarbonitrile
SMILESCC(C)(C)COc1cccc(F)c1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C16H15FN4O/c1-16(2,3)10-22-14-6-4-5-12(17)15(14)21-13(9-20)11(7-18)8-19/h4-6,21H,10H2,1-3H3
InChIKeyQAFBQFOWDLJKLV-UHFFFAOYSA-N
XLogP3.49
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyclopentyloxy-6-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168609548
2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610285
2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606540
2-cyano-N-(2-ethoxy-6-fluorophenyl)acetamide
CID 168522527
2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168608588
2-(2,6-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 13198991
1,2-bis(2,2-dimethylpropoxy)benzene
CID 15508253
2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610432
4-(2,2-dimethylpropoxy)-1,3-benzothiazole-2-carbonitrile
CID 11390945
2-[2-(methoxymethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168607208
2-(2-cyanophenoxy)-N-(2,6-difluorophenyl)acetamide
CID 2565570
2-(2-cyano-6-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609627

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylpropoxy)-6-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2-(2,2-dimethylpropoxy)-6-fluoroanilino]ethene-1,1,2-tricarbonitrile (CID 168609538) is 2-[2-(2,2-dimethylpropoxy)-6-fluoroanilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2-(2,2-dimethylpropoxy)-6-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2-(2,2-dimethylpropoxy)-6-fluoroanilino]ethene-1,1,2-tricarbonitrile is CC(C)(C)COc1cccc(F)c1NC(C#N)=C(C#N)C#N.
What is the InChIKey of 2-[2-(2,2-dimethylpropoxy)-6-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is QAFBQFOWDLJKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O/c1-16(2,3)10-22-14-6-4-5-12(17)15(14)21-13(9-20)11(7-18)8-19/h4-6,21H,10H2,1-3H3.
What are the key properties of 2-[2-(2,2-dimethylpropoxy)-6-fluoroanilino]ethene-1,1,2-tricarbonitrile?
2-[2-(2,2-dimethylpropoxy)-6-fluoroanilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 298.32 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylpropoxy)-6-fluoroanilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).