3-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one

C12H21F2NO4 — CID 103209193

IUPAC3-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one
SMILESCC1(C)CN(C(=O)CCOCC(F)F)CC(CO)O1
InChIInChI=1S/C12H21F2NO4/c1-12(2)8-15(5-9(6-16)19-12)11(17)3-4-18-7-10(13)14/h9-10,16H,3-8H2,1-2H3
InChIKeyLVCZJJJDFCGXGO-UHFFFAOYSA-N
MW281.30 g/mol
LogP0.66
Rot. Bonds6

About 3-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one

3-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one (PubChem CID 103209193) has the molecular formula C12H21F2NO4 and a molecular weight of 281.30 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one
PubChem CID103209193
Molecular FormulaC12H21F2NO4
Molecular Weight281.30 g/mol
Exact Mass281.14
IUPAC Name3-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one
SMILESCC1(C)CN(C(=O)CCOCC(F)F)CC(CO)O1
InChIInChI=1S/C12H21F2NO4/c1-12(2)8-15(5-9(6-16)19-12)11(17)3-4-18-7-10(13)14/h9-10,16H,3-8H2,1-2H3
InChIKeyLVCZJJJDFCGXGO-UHFFFAOYSA-N
XLogP0.66
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one (CID 103209193) is 3-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one is CC1(C)CN(C(=O)CCOCC(F)F)CC(CO)O1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one?
The InChIKey is LVCZJJJDFCGXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO4/c1-12(2)8-15(5-9(6-16)19-12)11(17)3-4-18-7-10(13)14/h9-10,16H,3-8H2,1-2H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one?
3-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one has a molecular weight of 281.30 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 103209193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).