3-fluoro-N-[(Z)-2-iminoethylideneamino]-4-methyl-2-[1-(methylamino)ethenyl]aniline

C12H15FN4 — CID 155471434

IUPAC3-fluoro-N-[(Z)-2-iminoethylideneamino]-4-methyl-2-[1-(methylamino)ethenyl]aniline
SMILES[H]/N=C/C=N\Nc1ccc(C)c(F)c1C(=C)NC
InChIInChI=1S/C12H15FN4/c1-8-4-5-10(17-16-7-6-14)11(12(8)13)9(2)15-3/h4-7,14-15,17H,2H2,1,3H3/b14-6+,16-7-
InChIKeyWBCWXEKSBIOLRC-YCEQYQAOSA-N
MW234.28 g/mol
LogP2.37
Rot. Bonds5

About 3-fluoro-N-[(Z)-2-iminoethylideneamino]-4-methyl-2-[1-(methylamino)ethenyl]aniline

3-fluoro-N-[(Z)-2-iminoethylideneamino]-4-methyl-2-[1-(methylamino)ethenyl]aniline (PubChem CID 155471434) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-fluoro-N-[(Z)-2-iminoethylideneamino]-4-methyl-2-[1-(methylamino)ethenyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[(Z)-2-iminoethylideneamino]-4-methyl-2-[1-(methylamino)ethenyl]aniline
PubChem CID155471434
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC Name3-fluoro-N-[(Z)-2-iminoethylideneamino]-4-methyl-2-[1-(methylamino)ethenyl]aniline
SMILES[H]/N=C/C=N\Nc1ccc(C)c(F)c1C(=C)NC
InChIInChI=1S/C12H15FN4/c1-8-4-5-10(17-16-7-6-14)11(12(8)13)9(2)15-3/h4-7,14-15,17H,2H2,1,3H3/b14-6+,16-7-
InChIKeyWBCWXEKSBIOLRC-YCEQYQAOSA-N
XLogP2.37
TPSA60.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(Z)-2-iminoethylideneamino]-4-methyl-2-[1-(methylamino)ethenyl]aniline?
The IUPAC name of 3-fluoro-N-[(Z)-2-iminoethylideneamino]-4-methyl-2-[1-(methylamino)ethenyl]aniline (CID 155471434) is 3-fluoro-N-[(Z)-2-iminoethylideneamino]-4-methyl-2-[1-(methylamino)ethenyl]aniline.
What is the SMILES notation for 3-fluoro-N-[(Z)-2-iminoethylideneamino]-4-methyl-2-[1-(methylamino)ethenyl]aniline?
The canonical SMILES for 3-fluoro-N-[(Z)-2-iminoethylideneamino]-4-methyl-2-[1-(methylamino)ethenyl]aniline is [H]/N=C/C=N\Nc1ccc(C)c(F)c1C(=C)NC.
What is the InChIKey of 3-fluoro-N-[(Z)-2-iminoethylideneamino]-4-methyl-2-[1-(methylamino)ethenyl]aniline?
The InChIKey is WBCWXEKSBIOLRC-YCEQYQAOSA-N. The full InChI is InChI=1S/C12H15FN4/c1-8-4-5-10(17-16-7-6-14)11(12(8)13)9(2)15-3/h4-7,14-15,17H,2H2,1,3H3/b14-6+,16-7-.
What are the key properties of 3-fluoro-N-[(Z)-2-iminoethylideneamino]-4-methyl-2-[1-(methylamino)ethenyl]aniline?
3-fluoro-N-[(Z)-2-iminoethylideneamino]-4-methyl-2-[1-(methylamino)ethenyl]aniline has a molecular weight of 234.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(Z)-2-iminoethylideneamino]-4-methyl-2-[1-(methylamino)ethenyl]aniline is sourced from PubChem (CID 155471434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).