2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile

C15H13FN4O — CID 168608588

IUPAC2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile
SMILESCC(C)COc1c(F)cccc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C15H13FN4O/c1-10(2)9-21-15-12(16)4-3-5-13(15)20-14(8-19)11(6-17)7-18/h3-5,10,20H,9H2,1-2H3
InChIKeySYDYURYEFFIFIW-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.10
Rot. Bonds5

About 2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile

2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608588) has the molecular formula C15H13FN4O and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608588
Molecular FormulaC15H13FN4O
Molecular Weight284.29 g/mol
Exact Mass284.11
IUPAC Name2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile
SMILESCC(C)COc1c(F)cccc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C15H13FN4O/c1-10(2)9-21-15-12(16)4-3-5-13(15)20-14(8-19)11(6-17)7-18/h3-5,10,20H,9H2,1-2H3
InChIKeySYDYURYEFFIFIW-UHFFFAOYSA-N
XLogP3.10
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.10
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-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile
CID 168543446
2-[2-(2,2-dimethylpropoxy)-6-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168609538
2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610129
1-[2-fluoro-6-(methylaminomethyl)phenoxy]propan-2-ol
CID 112608730
2-(1-benzofuran-4-ylamino)ethene-1,1,2-tricarbonitrile
CID 168609922
2-(2,6-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 13198991
2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610285
2-[2-(methoxymethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168607208
2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606144
(2-ethoxy-3-fluorophenyl)thiourea
CID 169358055
2-(2-propylsulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168607632
2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610128

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile (CID 168608588) is 2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile is CC(C)COc1c(F)cccc1NC(C#N)=C(C#N)C#N.
What is the InChIKey of 2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is SYDYURYEFFIFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O/c1-10(2)9-21-15-12(16)4-3-5-13(15)20-14(8-19)11(6-17)7-18/h3-5,10,20H,9H2,1-2H3.
What are the key properties of 2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile?
2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 284.29 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).