N-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]-1-[2-(trifluoromethyl)phenyl]methanimine oxide

C12H13F3N2O2 — CID 6883538

IUPACN-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]-1-[2-(trifluoromethyl)phenyl]methanimine oxide
SMILESCC(C)(/C=N/O)/[N+]([O-])=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O2/c1-11(2,8-16-18)17(19)7-9-5-3-4-6-10(9)12(13,14)15/h3-8,18H,1-2H3/b16-8+,17-7-
InChIKeyPYBLXIRNSRLGFA-SQVFTCCMSA-N
MW274.24 g/mol
LogP2.87
Rot. Bonds3

About N-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]-1-[2-(trifluoromethyl)phenyl]methanimine oxide

N-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]-1-[2-(trifluoromethyl)phenyl]methanimine oxide (PubChem CID 6883538) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is N-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]-1-[2-(trifluoromethyl)phenyl]methanimine oxide.

Molecular Properties

Compound NameN-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]-1-[2-(trifluoromethyl)phenyl]methanimine oxide
PubChem CID6883538
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC NameN-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]-1-[2-(trifluoromethyl)phenyl]methanimine oxide
SMILESCC(C)(/C=N/O)/[N+]([O-])=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O2/c1-11(2,8-16-18)17(19)7-9-5-3-4-6-10(9)12(13,14)15/h3-8,18H,1-2H3/b16-8+,17-7-
InChIKeyPYBLXIRNSRLGFA-SQVFTCCMSA-N
XLogP2.87
TPSA58.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 N-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]-1-[2-(trifluoromethyl)phenyl]methanimine oxide?
The IUPAC name of N-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]-1-[2-(trifluoromethyl)phenyl]methanimine oxide (CID 6883538) is N-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]-1-[2-(trifluoromethyl)phenyl]methanimine oxide.
What is the SMILES notation for N-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]-1-[2-(trifluoromethyl)phenyl]methanimine oxide?
The canonical SMILES for N-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]-1-[2-(trifluoromethyl)phenyl]methanimine oxide is CC(C)(/C=N/O)/[N+]([O-])=C/c1ccccc1C(F)(F)F.
What is the InChIKey of N-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]-1-[2-(trifluoromethyl)phenyl]methanimine oxide?
The InChIKey is PYBLXIRNSRLGFA-SQVFTCCMSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-11(2,8-16-18)17(19)7-9-5-3-4-6-10(9)12(13,14)15/h3-8,18H,1-2H3/b16-8+,17-7-.
What are the key properties of N-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]-1-[2-(trifluoromethyl)phenyl]methanimine oxide?
N-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]-1-[2-(trifluoromethyl)phenyl]methanimine oxide has a molecular weight of 274.24 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]-1-[2-(trifluoromethyl)phenyl]methanimine oxide is sourced from PubChem (CID 6883538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).