4-benzyl-2,2-difluoro-5-(hydroxymethyl)-6-methylmorpholine-3,3-diol

C13H17F2NO4 — CID 176684273

IUPAC4-benzyl-2,2-difluoro-5-(hydroxymethyl)-6-methylmorpholine-3,3-diol
SMILESCC1OC(F)(F)C(O)(O)N(Cc2ccccc2)C1CO
InChIInChI=1S/C13H17F2NO4/c1-9-11(8-17)16(7-10-5-3-2-4-6-10)13(18,19)12(14,15)20-9/h2-6,9,11,17-19H,7-8H2,1H3
InChIKeyNXTVUFOXJZXCAB-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.50
Rot. Bonds3

About 4-benzyl-2,2-difluoro-5-(hydroxymethyl)-6-methylmorpholine-3,3-diol

4-benzyl-2,2-difluoro-5-(hydroxymethyl)-6-methylmorpholine-3,3-diol (PubChem CID 176684273) has the molecular formula C13H17F2NO4 and a molecular weight of 289.28 g/mol. Its IUPAC name is 4-benzyl-2,2-difluoro-5-(hydroxymethyl)-6-methylmorpholine-3,3-diol.

Molecular Properties

Compound Name4-benzyl-2,2-difluoro-5-(hydroxymethyl)-6-methylmorpholine-3,3-diol
PubChem CID176684273
Molecular FormulaC13H17F2NO4
Molecular Weight289.28 g/mol
Exact Mass289.11
IUPAC Name4-benzyl-2,2-difluoro-5-(hydroxymethyl)-6-methylmorpholine-3,3-diol
SMILESCC1OC(F)(F)C(O)(O)N(Cc2ccccc2)C1CO
InChIInChI=1S/C13H17F2NO4/c1-9-11(8-17)16(7-10-5-3-2-4-6-10)13(18,19)12(14,15)20-9/h2-6,9,11,17-19H,7-8H2,1H3
InChIKeyNXTVUFOXJZXCAB-UHFFFAOYSA-N
XLogP0.50
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2,2-difluoro-5-(hydroxymethyl)-6-methylmorpholine-3,3-diol?
The IUPAC name of 4-benzyl-2,2-difluoro-5-(hydroxymethyl)-6-methylmorpholine-3,3-diol (CID 176684273) is 4-benzyl-2,2-difluoro-5-(hydroxymethyl)-6-methylmorpholine-3,3-diol.
What is the SMILES notation for 4-benzyl-2,2-difluoro-5-(hydroxymethyl)-6-methylmorpholine-3,3-diol?
The canonical SMILES for 4-benzyl-2,2-difluoro-5-(hydroxymethyl)-6-methylmorpholine-3,3-diol is CC1OC(F)(F)C(O)(O)N(Cc2ccccc2)C1CO.
What is the InChIKey of 4-benzyl-2,2-difluoro-5-(hydroxymethyl)-6-methylmorpholine-3,3-diol?
The InChIKey is NXTVUFOXJZXCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4/c1-9-11(8-17)16(7-10-5-3-2-4-6-10)13(18,19)12(14,15)20-9/h2-6,9,11,17-19H,7-8H2,1H3.
What are the key properties of 4-benzyl-2,2-difluoro-5-(hydroxymethyl)-6-methylmorpholine-3,3-diol?
4-benzyl-2,2-difluoro-5-(hydroxymethyl)-6-methylmorpholine-3,3-diol has a molecular weight of 289.28 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2,2-difluoro-5-(hydroxymethyl)-6-methylmorpholine-3,3-diol is sourced from PubChem (CID 176684273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).