6-[2-(hydroxyamino)-4-(trifluoromethyl)benzoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

C18H18F3NO5 — CID 147896778

IUPAC6-[2-(hydroxyamino)-4-(trifluoromethyl)benzoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCC1(C)C(=O)C(C(=O)c2ccc(C(F)(F)F)cc2NO)C(=O)C(C)(C)C1=O
InChIInChI=1S/C18H18F3NO5/c1-16(2)13(24)11(14(25)17(3,4)15(16)26)12(23)9-6-5-8(18(19,20)21)7-10(9)22-27/h5-7,11,22,27H,1-4H3
InChIKeyIDLNWMLSCIHGSH-UHFFFAOYSA-N
MW385.34 g/mol
LogP3.08
Rot. Bonds3

About 6-[2-(hydroxyamino)-4-(trifluoromethyl)benzoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

6-[2-(hydroxyamino)-4-(trifluoromethyl)benzoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 147896778) has the molecular formula C18H18F3NO5 and a molecular weight of 385.34 g/mol. Its IUPAC name is 6-[2-(hydroxyamino)-4-(trifluoromethyl)benzoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-[2-(hydroxyamino)-4-(trifluoromethyl)benzoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID147896778
Molecular FormulaC18H18F3NO5
Molecular Weight385.34 g/mol
Exact Mass385.11
IUPAC Name6-[2-(hydroxyamino)-4-(trifluoromethyl)benzoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCC1(C)C(=O)C(C(=O)c2ccc(C(F)(F)F)cc2NO)C(=O)C(C)(C)C1=O
InChIInChI=1S/C18H18F3NO5/c1-16(2)13(24)11(14(25)17(3,4)15(16)26)12(23)9-6-5-8(18(19,20)21)7-10(9)22-27/h5-7,11,22,27H,1-4H3
InChIKeyIDLNWMLSCIHGSH-UHFFFAOYSA-N
XLogP3.08
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024
2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532501
N-[2-chloro-4-(trifluoromethyl)phenyl]hydroxylamine
CID 54381375
2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114630005
4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)benzenecarbothioyl]cyclohexane-1,3-dione
CID 19911138
N-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]hydroxylamine
CID 171931128
tert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate
CID 91345671
1-methyl-N-[2-sulfanyl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 173043060
methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate
CID 142297622
N-(1-bicyclo[1.1.1]pentanyl)-2-[(1-methylcyclopropyl)sulfonylamino]-4-(trifluoromethyl)benzamide
CID 153282084
N-[2-[(5-bromo-2-pyridinyl)carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide
CID 67329878
8-[2-nitro-4-(trifluoromethyl)benzoyl]spiro[3.5]nonane-7,9-dione
CID 177357156

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxyamino)-4-(trifluoromethyl)benzoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-[2-(hydroxyamino)-4-(trifluoromethyl)benzoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 147896778) is 6-[2-(hydroxyamino)-4-(trifluoromethyl)benzoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-[2-(hydroxyamino)-4-(trifluoromethyl)benzoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-[2-(hydroxyamino)-4-(trifluoromethyl)benzoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is CC1(C)C(=O)C(C(=O)c2ccc(C(F)(F)F)cc2NO)C(=O)C(C)(C)C1=O.
What is the InChIKey of 6-[2-(hydroxyamino)-4-(trifluoromethyl)benzoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is IDLNWMLSCIHGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO5/c1-16(2)13(24)11(14(25)17(3,4)15(16)26)12(23)9-6-5-8(18(19,20)21)7-10(9)22-27/h5-7,11,22,27H,1-4H3.
What are the key properties of 6-[2-(hydroxyamino)-4-(trifluoromethyl)benzoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-[2-(hydroxyamino)-4-(trifluoromethyl)benzoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 385.34 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxyamino)-4-(trifluoromethyl)benzoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 147896778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).