1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-(methoxymethylimino)butan-1-one

C13H13BrF3NO2 — CID 90731353

IUPAC1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-(methoxymethylimino)butan-1-one
SMILESCOCN=C(CC(=O)c1ccc(Br)c(C)c1)C(F)(F)F
InChIInChI=1S/C13H13BrF3NO2/c1-8-5-9(3-4-10(8)14)11(19)6-12(13(15,16)17)18-7-20-2/h3-5H,6-7H2,1-2H3
InChIKeyMJPQDSBMMBHQGF-UHFFFAOYSA-N
MW352.15 g/mol
LogP3.94
Rot. Bonds5

About 1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-(methoxymethylimino)butan-1-one

1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-(methoxymethylimino)butan-1-one (PubChem CID 90731353) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-(methoxymethylimino)butan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-(methoxymethylimino)butan-1-one
PubChem CID90731353
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Name1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-(methoxymethylimino)butan-1-one
SMILESCOCN=C(CC(=O)c1ccc(Br)c(C)c1)C(F)(F)F
InChIInChI=1S/C13H13BrF3NO2/c1-8-5-9(3-4-10(8)14)11(19)6-12(13(15,16)17)18-7-20-2/h3-5H,6-7H2,1-2H3
InChIKeyMJPQDSBMMBHQGF-UHFFFAOYSA-N
XLogP3.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 66478875
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1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one
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1-(4-bromo-3-methylphenyl)but-3-en-1-one
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1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone
CID 114974638
4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide
CID 113339239
4-bromo-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
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4-bromo-N,N-bis(2-methoxyethyl)-3-methylbenzamide
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(4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate
CID 118797027

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-(methoxymethylimino)butan-1-one?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-(methoxymethylimino)butan-1-one (CID 90731353) is 1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-(methoxymethylimino)butan-1-one.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-(methoxymethylimino)butan-1-one?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-(methoxymethylimino)butan-1-one is COCN=C(CC(=O)c1ccc(Br)c(C)c1)C(F)(F)F.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-(methoxymethylimino)butan-1-one?
The InChIKey is MJPQDSBMMBHQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c1-8-5-9(3-4-10(8)14)11(19)6-12(13(15,16)17)18-7-20-2/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-(methoxymethylimino)butan-1-one?
1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-(methoxymethylimino)butan-1-one has a molecular weight of 352.15 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-4,4,4-trifluoro-3-(methoxymethylimino)butan-1-one is sourced from PubChem (CID 90731353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).