5-(1,1-difluoropropyl)-N-hydroxy-2-(3,3,5,5-tetramethyl-2,4,6-trioxocyclohexanecarbonyl)benzeneamine oxide

C20H23F2NO6 — CID 163703681

IUPAC5-(1,1-difluoropropyl)-N-hydroxy-2-(3,3,5,5-tetramethyl-2,4,6-trioxocyclohexanecarbonyl)benzeneamine oxide
SMILESCCC(F)(F)c1ccc(C(=O)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c([NH+]([O-])O)c1
InChIInChI=1S/C20H23F2NO6/c1-6-20(21,22)10-7-8-11(12(9-10)23(28)29)14(24)13-15(25)18(2,3)17(27)19(4,5)16(13)26/h7-9,13,23,28H,6H2,1-5H3
InChIKeyKDEZSDSUQMAYJM-UHFFFAOYSA-N
MW411.40 g/mol
LogP2.16
Rot. Bonds5

About 5-(1,1-difluoropropyl)-N-hydroxy-2-(3,3,5,5-tetramethyl-2,4,6-trioxocyclohexanecarbonyl)benzeneamine oxide

5-(1,1-difluoropropyl)-N-hydroxy-2-(3,3,5,5-tetramethyl-2,4,6-trioxocyclohexanecarbonyl)benzeneamine oxide (PubChem CID 163703681) has the molecular formula C20H23F2NO6 and a molecular weight of 411.40 g/mol. Its IUPAC name is 5-(1,1-difluoropropyl)-N-hydroxy-2-(3,3,5,5-tetramethyl-2,4,6-trioxocyclohexanecarbonyl)benzeneamine oxide.

Molecular Properties

Compound Name5-(1,1-difluoropropyl)-N-hydroxy-2-(3,3,5,5-tetramethyl-2,4,6-trioxocyclohexanecarbonyl)benzeneamine oxide
PubChem CID163703681
Molecular FormulaC20H23F2NO6
Molecular Weight411.40 g/mol
Exact Mass411.15
IUPAC Name5-(1,1-difluoropropyl)-N-hydroxy-2-(3,3,5,5-tetramethyl-2,4,6-trioxocyclohexanecarbonyl)benzeneamine oxide
SMILESCCC(F)(F)c1ccc(C(=O)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c([NH+]([O-])O)c1
InChIInChI=1S/C20H23F2NO6/c1-6-20(21,22)10-7-8-11(12(9-10)23(28)29)14(24)13-15(25)18(2,3)17(27)19(4,5)16(13)26/h7-9,13,23,28H,6H2,1-5H3
InChIKeyKDEZSDSUQMAYJM-UHFFFAOYSA-N
XLogP2.16
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 52.16
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

6-[2-(hydroxyamino)-4-(trifluoromethyl)benzoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 147896778
6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 66601995
6-[8-(difluoromethoxy)quinoline-5-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 22179179
6-(1,1-difluoropropyl)-3,4-dihydro-1H-quinolin-2-one
CID 116841256
methyl 2-[4-(1,1-difluoropropyl)phenyl]acetate
CID 116991957
1-(1,1-difluoropropyl)-4-ethylsulfonylbenzene
CID 116841298
4-(1,1-difluoropropyl)benzenesulfonyl chloride
CID 87189843
6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one
CID 116841301
7-[2-nitro-4-(trifluoromethyl)benzoyl]-1,1-dioxo-1λ6-thiaspiro[4.5]decane-6,8-dione
CID 23051935
(4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102752536
3-[4-(1,1-difluoropropyl)phenyl]azetidine
CID 116991909
6-(1,1-difluoropropyl)-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 116841318

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoropropyl)-N-hydroxy-2-(3,3,5,5-tetramethyl-2,4,6-trioxocyclohexanecarbonyl)benzeneamine oxide?
The IUPAC name of 5-(1,1-difluoropropyl)-N-hydroxy-2-(3,3,5,5-tetramethyl-2,4,6-trioxocyclohexanecarbonyl)benzeneamine oxide (CID 163703681) is 5-(1,1-difluoropropyl)-N-hydroxy-2-(3,3,5,5-tetramethyl-2,4,6-trioxocyclohexanecarbonyl)benzeneamine oxide.
What is the SMILES notation for 5-(1,1-difluoropropyl)-N-hydroxy-2-(3,3,5,5-tetramethyl-2,4,6-trioxocyclohexanecarbonyl)benzeneamine oxide?
The canonical SMILES for 5-(1,1-difluoropropyl)-N-hydroxy-2-(3,3,5,5-tetramethyl-2,4,6-trioxocyclohexanecarbonyl)benzeneamine oxide is CCC(F)(F)c1ccc(C(=O)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c([NH+]([O-])O)c1.
What is the InChIKey of 5-(1,1-difluoropropyl)-N-hydroxy-2-(3,3,5,5-tetramethyl-2,4,6-trioxocyclohexanecarbonyl)benzeneamine oxide?
The InChIKey is KDEZSDSUQMAYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO6/c1-6-20(21,22)10-7-8-11(12(9-10)23(28)29)14(24)13-15(25)18(2,3)17(27)19(4,5)16(13)26/h7-9,13,23,28H,6H2,1-5H3.
What are the key properties of 5-(1,1-difluoropropyl)-N-hydroxy-2-(3,3,5,5-tetramethyl-2,4,6-trioxocyclohexanecarbonyl)benzeneamine oxide?
5-(1,1-difluoropropyl)-N-hydroxy-2-(3,3,5,5-tetramethyl-2,4,6-trioxocyclohexanecarbonyl)benzeneamine oxide has a molecular weight of 411.40 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoropropyl)-N-hydroxy-2-(3,3,5,5-tetramethyl-2,4,6-trioxocyclohexanecarbonyl)benzeneamine oxide is sourced from PubChem (CID 163703681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).