2,2,2-trifluoroethyl 2-(hydroxymethyl)-5-methylmorpholine-4-carboxylate

C9H14F3NO4 — CID 81218348

IUPAC2,2,2-trifluoroethyl 2-(hydroxymethyl)-5-methylmorpholine-4-carboxylate
SMILESCC1COC(CO)CN1C(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-6-4-16-7(3-14)2-13(6)8(15)17-5-9(10,11)12/h6-7,14H,2-5H2,1H3
InChIKeyJHDNRBNMIBISHV-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.77
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-(hydroxymethyl)-5-methylmorpholine-4-carboxylate

2,2,2-trifluoroethyl 2-(hydroxymethyl)-5-methylmorpholine-4-carboxylate (PubChem CID 81218348) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(hydroxymethyl)-5-methylmorpholine-4-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(hydroxymethyl)-5-methylmorpholine-4-carboxylate
PubChem CID81218348
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name2,2,2-trifluoroethyl 2-(hydroxymethyl)-5-methylmorpholine-4-carboxylate
SMILESCC1COC(CO)CN1C(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-6-4-16-7(3-14)2-13(6)8(15)17-5-9(10,11)12/h6-7,14H,2-5H2,1H3
InChIKeyJHDNRBNMIBISHV-UHFFFAOYSA-N
XLogP0.77
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(hydroxymethyl)-5-methylmorpholine-4-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(hydroxymethyl)-5-methylmorpholine-4-carboxylate (CID 81218348) is 2,2,2-trifluoroethyl 2-(hydroxymethyl)-5-methylmorpholine-4-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(hydroxymethyl)-5-methylmorpholine-4-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(hydroxymethyl)-5-methylmorpholine-4-carboxylate is CC1COC(CO)CN1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(hydroxymethyl)-5-methylmorpholine-4-carboxylate?
The InChIKey is JHDNRBNMIBISHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-6-4-16-7(3-14)2-13(6)8(15)17-5-9(10,11)12/h6-7,14H,2-5H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-(hydroxymethyl)-5-methylmorpholine-4-carboxylate?
2,2,2-trifluoroethyl 2-(hydroxymethyl)-5-methylmorpholine-4-carboxylate has a molecular weight of 257.21 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(hydroxymethyl)-5-methylmorpholine-4-carboxylate is sourced from PubChem (CID 81218348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).