1-(2-fluorophenyl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)methanimine oxide

C17H16FNO2 — CID 2842356

IUPAC1-(2-fluorophenyl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)methanimine oxide
SMILESCC(C)(C(=O)c1ccccc1)[N+]([O-])=Cc1ccccc1F
InChIInChI=1S/C17H16FNO2/c1-17(2,16(20)13-8-4-3-5-9-13)19(21)12-14-10-6-7-11-15(14)18/h3-12H,1-2H3
InChIKeyBMLLVZOMXSHCOS-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.42
Rot. Bonds4

About 1-(2-fluorophenyl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)methanimine oxide

1-(2-fluorophenyl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)methanimine oxide (PubChem CID 2842356) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)methanimine oxide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)methanimine oxide
PubChem CID2842356
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name1-(2-fluorophenyl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)methanimine oxide
SMILESCC(C)(C(=O)c1ccccc1)[N+]([O-])=Cc1ccccc1F
InChIInChI=1S/C17H16FNO2/c1-17(2,16(20)13-8-4-3-5-9-13)19(21)12-14-10-6-7-11-15(14)18/h3-12H,1-2H3
InChIKeyBMLLVZOMXSHCOS-UHFFFAOYSA-N
XLogP3.42
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.42
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

N-tert-butyl-1-(2-fluorophenyl)methanimine oxide
CID 20640185
1-(2-fluorophenyl)-N-methylmethanimine oxide
CID 75089224
N-tert-butyl-1-(2-carboxyphenyl)methanimine oxide
CID 74032497
2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one
CID 158594816
sodium;benzoic acid;nitrate
CID 157126281
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
(E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 7967097
2,2-dimethyl-1-phenylbut-3-en-1-one
CID 569795
2,2-dimethyl-1-phenyl-3-trimethylstannylbut-3-en-1-one
CID 15504471
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886
4-methyl-4-nitro-5-oxo-5-phenylpentanal
CID 13130348

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)methanimine oxide?
The IUPAC name of 1-(2-fluorophenyl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)methanimine oxide (CID 2842356) is 1-(2-fluorophenyl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)methanimine oxide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)methanimine oxide?
The canonical SMILES for 1-(2-fluorophenyl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)methanimine oxide is CC(C)(C(=O)c1ccccc1)[N+]([O-])=Cc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)methanimine oxide?
The InChIKey is BMLLVZOMXSHCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-17(2,16(20)13-8-4-3-5-9-13)19(21)12-14-10-6-7-11-15(14)18/h3-12H,1-2H3.
What are the key properties of 1-(2-fluorophenyl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)methanimine oxide?
1-(2-fluorophenyl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)methanimine oxide has a molecular weight of 285.32 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-(2-methyl-1-oxo-1-phenylpropan-2-yl)methanimine oxide is sourced from PubChem (CID 2842356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).