4,4,4-trifluoro-3-hydroxyimino-1-(2-hydroxy-5-methylphenyl)butan-1-one

C11H10F3NO3 — CID 57368777

IUPAC4,4,4-trifluoro-3-hydroxyimino-1-(2-hydroxy-5-methylphenyl)butan-1-one
SMILESCc1ccc(O)c(C(=O)CC(=NO)C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO3/c1-6-2-3-8(16)7(4-6)9(17)5-10(15-18)11(12,13)14/h2-4,16,18H,5H2,1H3
InChIKeyJIQSIHNMNAIENF-UHFFFAOYSA-N
MW261.20 g/mol
LogP2.67
Rot. Bonds3

About 4,4,4-trifluoro-3-hydroxyimino-1-(2-hydroxy-5-methylphenyl)butan-1-one

4,4,4-trifluoro-3-hydroxyimino-1-(2-hydroxy-5-methylphenyl)butan-1-one (PubChem CID 57368777) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxyimino-1-(2-hydroxy-5-methylphenyl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxyimino-1-(2-hydroxy-5-methylphenyl)butan-1-one
PubChem CID57368777
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name4,4,4-trifluoro-3-hydroxyimino-1-(2-hydroxy-5-methylphenyl)butan-1-one
SMILESCc1ccc(O)c(C(=O)CC(=NO)C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO3/c1-6-2-3-8(16)7(4-6)9(17)5-10(15-18)11(12,13)14/h2-4,16,18H,5H2,1H3
InChIKeyJIQSIHNMNAIENF-UHFFFAOYSA-N
XLogP2.67
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-(2-hydroxy-5-methylphenyl)-2-(methylamino)ethanone
CID 82600157
1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
CID 776153
1-(2-hydroxy-5-methylphenyl)butan-1-one
CID 4119461
(2-hydroxy-5-methylphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 60706667
2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenol
CID 135641577
sodium 4-(2-hydroxy-5-methylphenyl)-4-oxobutanoate
CID 110193908
1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
CID 50889226
1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione
CID 10566042
1-(2-hydroxy-5-methylphenyl)-2-(3-methylphenyl)ethanone
CID 155671740
1-(2-hydroxy-5-methylphenyl)dodecan-1-one
CID 158719542
2-[[12-(2-hydroxy-5-methylphenyl)-12-oxododecanoyl]amino]acetic acid
CID 4106169
2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol
CID 135684564

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxyimino-1-(2-hydroxy-5-methylphenyl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-hydroxyimino-1-(2-hydroxy-5-methylphenyl)butan-1-one (CID 57368777) is 4,4,4-trifluoro-3-hydroxyimino-1-(2-hydroxy-5-methylphenyl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxyimino-1-(2-hydroxy-5-methylphenyl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxyimino-1-(2-hydroxy-5-methylphenyl)butan-1-one is Cc1ccc(O)c(C(=O)CC(=NO)C(F)(F)F)c1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxyimino-1-(2-hydroxy-5-methylphenyl)butan-1-one?
The InChIKey is JIQSIHNMNAIENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-6-2-3-8(16)7(4-6)9(17)5-10(15-18)11(12,13)14/h2-4,16,18H,5H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-hydroxyimino-1-(2-hydroxy-5-methylphenyl)butan-1-one?
4,4,4-trifluoro-3-hydroxyimino-1-(2-hydroxy-5-methylphenyl)butan-1-one has a molecular weight of 261.20 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxyimino-1-(2-hydroxy-5-methylphenyl)butan-1-one is sourced from PubChem (CID 57368777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).