(4-benzyl-3-oxomorpholin-2-yl) 2,2,2-trifluoroacetate

C13H12F3NO4 — CID 11243600

IUPAC(4-benzyl-3-oxomorpholin-2-yl) 2,2,2-trifluoroacetate
SMILESO=C1C(OC(=O)C(F)(F)F)OCCN1Cc1ccccc1
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)12(19)21-11-10(18)17(6-7-20-11)8-9-4-2-1-3-5-9/h1-5,11H,6-8H2
InChIKeyPOVFDXSZYUJJOG-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.48
Rot. Bonds3

About (4-benzyl-3-oxomorpholin-2-yl) 2,2,2-trifluoroacetate

(4-benzyl-3-oxomorpholin-2-yl) 2,2,2-trifluoroacetate (PubChem CID 11243600) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is (4-benzyl-3-oxomorpholin-2-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-benzyl-3-oxomorpholin-2-yl) 2,2,2-trifluoroacetate
PubChem CID11243600
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Name(4-benzyl-3-oxomorpholin-2-yl) 2,2,2-trifluoroacetate
SMILESO=C1C(OC(=O)C(F)(F)F)OCCN1Cc1ccccc1
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)12(19)21-11-10(18)17(6-7-20-11)8-9-4-2-1-3-5-9/h1-5,11H,6-8H2
InChIKeyPOVFDXSZYUJJOG-UHFFFAOYSA-N
XLogP1.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Benzyl-2-hydroxymorpholin-3-one
CID 9942497
4-Benzylmorpholine-3,5-dione
CID 1214546
ethyl N-benzyl-N-methyloxamate
CID 124872
N-[(3,4-difluorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 51076668
4-Benzylmorpholine-2,3-dione
CID 3158764
N-(2,2-dimethoxyethyl)-N-[(3-fluorophenyl)methyl]acetamide
CID 12624914
4-Benzylmorpholin-3-one
CID 12294087
Ethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate
CID 78941971
4-Benzyl-2-methyl-6-(trifluoromethyl)morpholin-3-one
CID 18455591
4-[(4-Fluorophenyl)methyl]-3-morpholinone
CID 18933419
4-[1-(3,4,5-Trifluorophenyl)propyl]morpholin-3-one
CID 58110639
4-[(1S)-1-(4-fluorophenyl)ethyl]morpholin-3-one
CID 66961362

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-3-oxomorpholin-2-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (4-benzyl-3-oxomorpholin-2-yl) 2,2,2-trifluoroacetate (CID 11243600) is (4-benzyl-3-oxomorpholin-2-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-benzyl-3-oxomorpholin-2-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4-benzyl-3-oxomorpholin-2-yl) 2,2,2-trifluoroacetate is O=C1C(OC(=O)C(F)(F)F)OCCN1Cc1ccccc1.
What is the InChIKey of (4-benzyl-3-oxomorpholin-2-yl) 2,2,2-trifluoroacetate?
The InChIKey is POVFDXSZYUJJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c14-13(15,16)12(19)21-11-10(18)17(6-7-20-11)8-9-4-2-1-3-5-9/h1-5,11H,6-8H2.
What are the key properties of (4-benzyl-3-oxomorpholin-2-yl) 2,2,2-trifluoroacetate?
(4-benzyl-3-oxomorpholin-2-yl) 2,2,2-trifluoroacetate has a molecular weight of 303.24 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-3-oxomorpholin-2-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 11243600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).