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

C12H20F3NO4 — CID 114778588

IUPAC1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC1(C)CN(C(=O)CCOCC(F)(F)F)CC(CO)O1
InChIInChI=1S/C12H20F3NO4/c1-11(2)7-16(5-9(6-17)20-11)10(18)3-4-19-8-12(13,14)15/h9,17H,3-8H2,1-2H3
InChIKeyQTEPHQKYLZSLQY-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.95
Rot. Bonds5

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

1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 114778588) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID114778588
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Name1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC1(C)CN(C(=O)CCOCC(F)(F)F)CC(CO)O1
InChIInChI=1S/C12H20F3NO4/c1-11(2)7-16(5-9(6-17)20-11)10(18)3-4-19-8-12(13,14)15/h9,17H,3-8H2,1-2H3
InChIKeyQTEPHQKYLZSLQY-UHFFFAOYSA-N
XLogP0.95
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.95
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 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 114778588) is 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is CC1(C)CN(C(=O)CCOCC(F)(F)F)CC(CO)O1.
What is the InChIKey of 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is QTEPHQKYLZSLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4/c1-11(2)7-16(5-9(6-17)20-11)10(18)3-4-19-8-12(13,14)15/h9,17H,3-8H2,1-2H3.
What are the key properties of 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 299.29 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 114778588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).