1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

C11H18F3NO4 — CID 81209264

IUPAC1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC1COC(CO)CN1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-8-6-19-9(5-16)4-15(8)10(17)2-3-18-7-11(12,13)14/h8-9,16H,2-7H2,1H3
InChIKeyVJSPTUKQMSIGBP-UHFFFAOYSA-N
MW285.26 g/mol
LogP0.56
Rot. Bonds5

About 1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 81209264) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID81209264
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Name1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC1COC(CO)CN1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-8-6-19-9(5-16)4-15(8)10(17)2-3-18-7-11(12,13)14/h8-9,16H,2-7H2,1H3
InChIKeyVJSPTUKQMSIGBP-UHFFFAOYSA-N
XLogP0.56
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.56
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-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 81209264) is 1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is CC1COC(CO)CN1C(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is VJSPTUKQMSIGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-8-6-19-9(5-16)4-15(8)10(17)2-3-18-7-11(12,13)14/h8-9,16H,2-7H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 285.26 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 81209264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).