2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile

C14H11FN4O2 — CID 168608748

IUPAC2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile
SMILESCOCCOc1ccc(NC(C#N)=C(C#N)C#N)cc1F
InChIInChI=1S/C14H11FN4O2/c1-20-4-5-21-14-3-2-11(6-12(14)15)19-13(9-18)10(7-16)8-17/h2-3,6,19H,4-5H2,1H3
InChIKeyWXIQQBNXVSYHQG-UHFFFAOYSA-N
MW286.27 g/mol
LogP2.09
Rot. Bonds6

About 2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile

2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608748) has the molecular formula C14H11FN4O2 and a molecular weight of 286.27 g/mol. Its IUPAC name is 2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608748
Molecular FormulaC14H11FN4O2
Molecular Weight286.27 g/mol
Exact Mass286.09
IUPAC Name2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile
SMILESCOCCOc1ccc(NC(C#N)=C(C#N)C#N)cc1F
InChIInChI=1S/C14H11FN4O2/c1-20-4-5-21-14-3-2-11(6-12(14)15)19-13(9-18)10(7-16)8-17/h2-3,6,19H,4-5H2,1H3
InChIKeyWXIQQBNXVSYHQG-UHFFFAOYSA-N
XLogP2.09
TPSA101.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168609787
2-[3-fluoro-4-(oxan-4-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168608747
1-amino-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]cyclopropane-1-carboxamide
CID 119747542
2-[[3-fluoro-4-(3-methoxypropoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169340200
2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168600572
N-[3-fluoro-4-(2-methoxyethoxy)phenyl]octanamide
CID 60574223
2-amino-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]pentanamide
CID 119302610
4-chloro-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-oxo-1,2-thiazole-5-carboxamide
CID 119052121
ethyl 3-[[3-fluoro-4-(2-methoxyethoxy)phenyl]carbamoyl-methylamino]propanoate
CID 75510521
2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608318
methyl N-(4-ethoxy-3-fluorophenyl)carbamate
CID 110777389
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile (CID 168608748) is 2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile is COCCOc1ccc(NC(C#N)=C(C#N)C#N)cc1F.
What is the InChIKey of 2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is WXIQQBNXVSYHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2/c1-20-4-5-21-14-3-2-11(6-12(14)15)19-13(9-18)10(7-16)8-17/h2-3,6,19H,4-5H2,1H3.
What are the key properties of 2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile?
2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 286.27 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).