N-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide

C8H13F3N2O4 — CID 162576238

IUPACN-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide
SMILESCC1OC(ON)CC(NC(=O)C(F)(F)F)C1O
InChIInChI=1S/C8H13F3N2O4/c1-3-6(14)4(2-5(16-3)17-12)13-7(15)8(9,10)11/h3-6,14H,2,12H2,1H3,(H,13,15)
InChIKeyPVHBDZXLRIPLOH-UHFFFAOYSA-N
MW258.20 g/mol
LogP-0.58
Rot. Bonds2

About N-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide

N-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide (PubChem CID 162576238) has the molecular formula C8H13F3N2O4 and a molecular weight of 258.20 g/mol. Its IUPAC name is N-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide
PubChem CID162576238
Molecular FormulaC8H13F3N2O4
Molecular Weight258.20 g/mol
Exact Mass258.08
IUPAC NameN-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide
SMILESCC1OC(ON)CC(NC(=O)C(F)(F)F)C1O
InChIInChI=1S/C8H13F3N2O4/c1-3-6(14)4(2-5(16-3)17-12)13-7(15)8(9,10)11/h3-6,14H,2,12H2,1H3,(H,13,15)
InChIKeyPVHBDZXLRIPLOH-UHFFFAOYSA-N
XLogP-0.58
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,6S)-6-hydroxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 15143831
2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide
CID 88671422
2,2,2-trifluoro-N-[(2R,3R,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide
CID 88671424
2,2,2-trifluoro-N-[[(2R,3S,4S,6S)-3-hydroxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl]acetamide
CID 131883764
[(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 102013077
(1S,2R,4R)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
CID 167721081
N-[(2R,3R,4R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]-2,2,2-trifluoroacetamide
CID 56981156
2,2,2-trifluoro-N-[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(hydroxymethyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
CID 88679314
N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 88679176
N-[(2R,4S,5S,6S)-2-tert-butyl-2-dimethylsilyloxy-5-hydroxy-6-methyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 173314454
[(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-methylcarbamate
CID 88696260
tert-butyl N-[(2S,3S,4S)-3,6-dihydroxy-2-methyloxan-4-yl]carbamate
CID 15344114

Frequently Asked Questions

What is the IUPAC name of N-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide (CID 162576238) is N-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide is CC1OC(ON)CC(NC(=O)C(F)(F)F)C1O.
What is the InChIKey of N-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide?
The InChIKey is PVHBDZXLRIPLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O4/c1-3-6(14)4(2-5(16-3)17-12)13-7(15)8(9,10)11/h3-6,14H,2,12H2,1H3,(H,13,15).
What are the key properties of N-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide?
N-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide has a molecular weight of 258.20 g/mol, XLogP of -0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162576238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).