2-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol

C15H14F2N2O2 — CID 135520001

IUPAC2-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol
SMILESCOc1ccc(/C(C)=N/Nc2ccc(F)cc2F)c(O)c1
InChIInChI=1S/C15H14F2N2O2/c1-9(12-5-4-11(21-2)8-15(12)20)18-19-14-6-3-10(16)7-13(14)17/h3-8,19-20H,1-2H3/b18-9+
InChIKeyVOZBHFRGLKDGJB-GIJQJNRQSA-N
MW292.29 g/mol
LogP3.52
Rot. Bonds4

About 2-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol

2-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol (PubChem CID 135520001) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol
PubChem CID135520001
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC Name2-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol
SMILESCOc1ccc(/C(C)=N/Nc2ccc(F)cc2F)c(O)c1
InChIInChI=1S/C15H14F2N2O2/c1-9(12-5-4-11(21-2)8-15(12)20)18-19-14-6-3-10(16)7-13(14)17/h3-8,19-20H,1-2H3/b18-9+
InChIKeyVOZBHFRGLKDGJB-GIJQJNRQSA-N
XLogP3.52
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 2-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol?
The IUPAC name of 2-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol (CID 135520001) is 2-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol.
What is the SMILES notation for 2-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol?
The canonical SMILES for 2-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol is COc1ccc(/C(C)=N/Nc2ccc(F)cc2F)c(O)c1.
What is the InChIKey of 2-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol?
The InChIKey is VOZBHFRGLKDGJB-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-9(12-5-4-11(21-2)8-15(12)20)18-19-14-6-3-10(16)7-13(14)17/h3-8,19-20H,1-2H3/b18-9+.
What are the key properties of 2-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol?
2-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol has a molecular weight of 292.29 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol is sourced from PubChem (CID 135520001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).