4-[2-(3,4-difluorophenyl)-5-ethoxy-3-pyridinyl]-2-methanimidoylaniline

C20H17F2N3O — CID 123806030

IUPAC4-[2-(3,4-difluorophenyl)-5-ethoxy-3-pyridinyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(-c2cc(OCC)cnc2-c2ccc(F)c(F)c2)ccc1N
InChIInChI=1S/C20H17F2N3O/c1-2-26-15-9-16(12-4-6-19(24)14(7-12)10-23)20(25-11-15)13-3-5-17(21)18(22)8-13/h3-11,23H,2,24H2,1H3/b23-10+
InChIKeyZENYAASMTSSYLE-AUEPDCJTSA-N
MW353.37 g/mol
LogP4.67
Rot. Bonds5

About 4-[2-(3,4-difluorophenyl)-5-ethoxy-3-pyridinyl]-2-methanimidoylaniline

4-[2-(3,4-difluorophenyl)-5-ethoxy-3-pyridinyl]-2-methanimidoylaniline (PubChem CID 123806030) has the molecular formula C20H17F2N3O and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenyl)-5-ethoxy-3-pyridinyl]-2-methanimidoylaniline.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenyl)-5-ethoxy-3-pyridinyl]-2-methanimidoylaniline
PubChem CID123806030
Molecular FormulaC20H17F2N3O
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name4-[2-(3,4-difluorophenyl)-5-ethoxy-3-pyridinyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(-c2cc(OCC)cnc2-c2ccc(F)c(F)c2)ccc1N
InChIInChI=1S/C20H17F2N3O/c1-2-26-15-9-16(12-4-6-19(24)14(7-12)10-23)20(25-11-15)13-3-5-17(21)18(22)8-13/h3-11,23H,2,24H2,1H3/b23-10+
InChIKeyZENYAASMTSSYLE-AUEPDCJTSA-N
XLogP4.67
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-difluorophenyl)-5-ethoxy-3-pyridinyl]-2-methanimidoylaniline?
The IUPAC name of 4-[2-(3,4-difluorophenyl)-5-ethoxy-3-pyridinyl]-2-methanimidoylaniline (CID 123806030) is 4-[2-(3,4-difluorophenyl)-5-ethoxy-3-pyridinyl]-2-methanimidoylaniline.
What is the SMILES notation for 4-[2-(3,4-difluorophenyl)-5-ethoxy-3-pyridinyl]-2-methanimidoylaniline?
The canonical SMILES for 4-[2-(3,4-difluorophenyl)-5-ethoxy-3-pyridinyl]-2-methanimidoylaniline is [H]/N=C/c1cc(-c2cc(OCC)cnc2-c2ccc(F)c(F)c2)ccc1N.
What is the InChIKey of 4-[2-(3,4-difluorophenyl)-5-ethoxy-3-pyridinyl]-2-methanimidoylaniline?
The InChIKey is ZENYAASMTSSYLE-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H17F2N3O/c1-2-26-15-9-16(12-4-6-19(24)14(7-12)10-23)20(25-11-15)13-3-5-17(21)18(22)8-13/h3-11,23H,2,24H2,1H3/b23-10+.
What are the key properties of 4-[2-(3,4-difluorophenyl)-5-ethoxy-3-pyridinyl]-2-methanimidoylaniline?
4-[2-(3,4-difluorophenyl)-5-ethoxy-3-pyridinyl]-2-methanimidoylaniline has a molecular weight of 353.37 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenyl)-5-ethoxy-3-pyridinyl]-2-methanimidoylaniline is sourced from PubChem (CID 123806030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).