2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile

C13H13FN4O — CID 168543825

IUPAC2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile
SMILESCOCCNc1ccc(F)cc1NC=C(C#N)C#N
InChIInChI=1S/C13H13FN4O/c1-19-5-4-17-12-3-2-11(14)6-13(12)18-9-10(7-15)8-16/h2-3,6,9,17-18H,4-5H2,1H3
InChIKeyVGRPHBKLVZWDMH-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.23
Rot. Bonds6

About 2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile

2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile (PubChem CID 168543825) has the molecular formula C13H13FN4O and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile
PubChem CID168543825
Molecular FormulaC13H13FN4O
Molecular Weight260.27 g/mol
Exact Mass260.11
IUPAC Name2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile
SMILESCOCCNc1ccc(F)cc1NC=C(C#N)C#N
InChIInChI=1S/C13H13FN4O/c1-19-5-4-17-12-3-2-11(14)6-13(12)18-9-10(7-15)8-16/h2-3,6,9,17-18H,4-5H2,1H3
InChIKeyVGRPHBKLVZWDMH-UHFFFAOYSA-N
XLogP2.23
TPSA80.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromo-5-fluoro-N-(2-methoxyethyl)aniline
CID 107635967
2,5-difluoro-N-(2-methoxyethyl)aniline
CID 28574542
2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile
CID 168543731
2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541263
4-fluoro-2-iodo-N-(2-methoxyethyl)aniline
CID 79769085
2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631
2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile
CID 168543435
5-fluoro-2-(3-methoxypropylamino)benzonitrile
CID 63674796
2-(2-aminoethyl)-4-fluoro-N-(2-methoxyethyl)aniline
CID 95441473
5-fluoro-2-(2-methoxyethylamino)benzenecarboximidamide
CID 63669341
2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile
CID 168542800
2,4-difluoro-N-(4-methoxybutyl)aniline
CID 115776867

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile (CID 168543825) is 2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile is COCCNc1ccc(F)cc1NC=C(C#N)C#N.
What is the InChIKey of 2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile?
The InChIKey is VGRPHBKLVZWDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O/c1-19-5-4-17-12-3-2-11(14)6-13(12)18-9-10(7-15)8-16/h2-3,6,9,17-18H,4-5H2,1H3.
What are the key properties of 2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile?
2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile has a molecular weight of 260.27 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).