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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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).