5-[(E)-N-[(3,4-difluorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol

C16H15F2NO2 — CID 88567037

IUPAC5-[(E)-N-[(3,4-difluorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol
SMILESC/C(=N\OCc1ccc(F)c(F)c1)c1ccc(C)c(O)c1
InChIInChI=1S/C16H15F2NO2/c1-10-3-5-13(8-16(10)20)11(2)19-21-9-12-4-6-14(17)15(18)7-12/h3-8,20H,9H2,1-2H3/b19-11+
InChIKeyGUIZKDUCVLRQNJ-YBFXNURJSA-N
MW291.30 g/mol
LogP3.92
Rot. Bonds4

About 5-[(E)-N-[(3,4-difluorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol

5-[(E)-N-[(3,4-difluorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol (PubChem CID 88567037) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is 5-[(E)-N-[(3,4-difluorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol.

Molecular Properties

Compound Name5-[(E)-N-[(3,4-difluorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol
PubChem CID88567037
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name5-[(E)-N-[(3,4-difluorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol
SMILESC/C(=N\OCc1ccc(F)c(F)c1)c1ccc(C)c(O)c1
InChIInChI=1S/C16H15F2NO2/c1-10-3-5-13(8-16(10)20)11(2)19-21-9-12-4-6-14(17)15(18)7-12/h3-8,20H,9H2,1-2H3/b19-11+
InChIKeyGUIZKDUCVLRQNJ-YBFXNURJSA-N
XLogP3.92
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[(E)-N-[(3,4-difluorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol?
The IUPAC name of 5-[(E)-N-[(3,4-difluorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol (CID 88567037) is 5-[(E)-N-[(3,4-difluorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol.
What is the SMILES notation for 5-[(E)-N-[(3,4-difluorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol?
The canonical SMILES for 5-[(E)-N-[(3,4-difluorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol is C/C(=N\OCc1ccc(F)c(F)c1)c1ccc(C)c(O)c1.
What is the InChIKey of 5-[(E)-N-[(3,4-difluorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol?
The InChIKey is GUIZKDUCVLRQNJ-YBFXNURJSA-N. The full InChI is InChI=1S/C16H15F2NO2/c1-10-3-5-13(8-16(10)20)11(2)19-21-9-12-4-6-14(17)15(18)7-12/h3-8,20H,9H2,1-2H3/b19-11+.
What are the key properties of 5-[(E)-N-[(3,4-difluorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol?
5-[(E)-N-[(3,4-difluorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol has a molecular weight of 291.30 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-N-[(3,4-difluorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenol is sourced from PubChem (CID 88567037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).