1-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)methanimine oxide

C11H13F2NO2 — CID 20640178

IUPAC1-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)methanimine oxide
SMILESCC(C)(CO)/[N+]([O-])=C/c1ccc(F)cc1F
InChIInChI=1S/C11H13F2NO2/c1-11(2,7-15)14(16)6-8-3-4-9(12)5-10(8)13/h3-6,15H,7H2,1-2H3/b14-6-
InChIKeyTYJJZCUGIALYSJ-NSIKDUERSA-N
MW229.23 g/mol
LogP1.66
Rot. Bonds3

About 1-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)methanimine oxide

1-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)methanimine oxide (PubChem CID 20640178) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)methanimine oxide.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)methanimine oxide
PubChem CID20640178
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name1-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)methanimine oxide
SMILESCC(C)(CO)/[N+]([O-])=C/c1ccc(F)cc1F
InChIInChI=1S/C11H13F2NO2/c1-11(2,7-15)14(16)6-8-3-4-9(12)5-10(8)13/h3-6,15H,7H2,1-2H3/b14-6-
InChIKeyTYJJZCUGIALYSJ-NSIKDUERSA-N
XLogP1.66
TPSA46.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)methanimine oxide?
The IUPAC name of 1-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)methanimine oxide (CID 20640178) is 1-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)methanimine oxide.
What is the SMILES notation for 1-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)methanimine oxide?
The canonical SMILES for 1-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)methanimine oxide is CC(C)(CO)/[N+]([O-])=C/c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)methanimine oxide?
The InChIKey is TYJJZCUGIALYSJ-NSIKDUERSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-11(2,7-15)14(16)6-8-3-4-9(12)5-10(8)13/h3-6,15H,7H2,1-2H3/b14-6-.
What are the key properties of 1-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)methanimine oxide?
1-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)methanimine oxide has a molecular weight of 229.23 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)methanimine oxide is sourced from PubChem (CID 20640178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).