2,2,2-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]ethanimine oxide

C11H12F3NO2 — CID 139191316

IUPAC2,2,2-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]ethanimine oxide
SMILESCOC[C@H](c1ccccc1)/[N+]([O-])=C/C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-17-7-10(9-5-3-2-4-6-9)15(16)8-11(12,13)14/h2-6,8,10H,7H2,1H3/b15-8-/t10-/m1/s1
InChIKeyCWVRVKPYWYBXGP-IIBSKXHVSA-N
MW247.22 g/mol
LogP2.52
Rot. Bonds4

About 2,2,2-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]ethanimine oxide

2,2,2-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]ethanimine oxide (PubChem CID 139191316) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]ethanimine oxide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]ethanimine oxide
PubChem CID139191316
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name2,2,2-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]ethanimine oxide
SMILESCOC[C@H](c1ccccc1)/[N+]([O-])=C/C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-17-7-10(9-5-3-2-4-6-9)15(16)8-11(12,13)14/h2-6,8,10H,7H2,1H3/b15-8-/t10-/m1/s1
InChIKeyCWVRVKPYWYBXGP-IIBSKXHVSA-N
XLogP2.52
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.52
H-Bond Donors ≤ 50
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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Related Compounds

2,2,2-trifluoro-N-[(1R)-2-methoxy-1-phenylethyl]ethanimine
CID 11229989
(4R)-4-phenyl-2-(4,4,4-trifluoro-3-methylbutyl)-4,5-dihydro-1,3-oxazole
CID 134858563
4-Phenyl-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
CID 154720158
(4R)-2-methyl-4-phenyl-4,5-dihydro-1,3-oxazole
CID 10931742
Oxazole, 2-(1,1-dimethylethyl)-4,5-dihydro-4-phenyl-, (R)-
CID 11041847
(3S)-4-oxido-3-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one
CID 11095432
4-Phenyl-4,5-dihydro-1,3-oxazole
CID 12254975
(4R)-4-phenyl-2-oxazoline
CID 12254976
(4S)-2-methyl-4-phenyl-4,5-dihydro-1,3-oxazole
CID 15619834
(4S)-2-ethyl-4-phenyl-4,5-dihydro-1,3-oxazole
CID 102475498
4-Fluoro-3-methoxy-2-phenyl-2,3-dihydropyridine
CID 57050025
trifluoromethyl N-[(1S)-2-hydroxy-1-phenylethyl]methanimidate
CID 57689275

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]ethanimine oxide?
The IUPAC name of 2,2,2-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]ethanimine oxide (CID 139191316) is 2,2,2-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]ethanimine oxide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]ethanimine oxide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]ethanimine oxide is COC[C@H](c1ccccc1)/[N+]([O-])=C/C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]ethanimine oxide?
The InChIKey is CWVRVKPYWYBXGP-IIBSKXHVSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-17-7-10(9-5-3-2-4-6-9)15(16)8-11(12,13)14/h2-6,8,10H,7H2,1H3/b15-8-/t10-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]ethanimine oxide?
2,2,2-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]ethanimine oxide has a molecular weight of 247.22 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1S)-2-methoxy-1-phenylethyl]ethanimine oxide is sourced from PubChem (CID 139191316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).