2-hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one

C12H12F3NO3 — CID 69003681

IUPAC2-hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one
SMILESCC1CN(Cc2ccc(F)c(F)c2F)C(=O)C(O)O1
InChIInChI=1S/C12H12F3NO3/c1-6-4-16(11(17)12(18)19-6)5-7-2-3-8(13)10(15)9(7)14/h2-3,6,12,18H,4-5H2,1H3
InChIKeyJKUJXDHZXZKNRI-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.17
Rot. Bonds2

About 2-hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one

2-hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one (PubChem CID 69003681) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2-hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one.

Molecular Properties

Compound Name2-hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one
PubChem CID69003681
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name2-hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one
SMILESCC1CN(Cc2ccc(F)c(F)c2F)C(=O)C(O)O1
InChIInChI=1S/C12H12F3NO3/c1-6-4-16(11(17)12(18)19-6)5-7-2-3-8(13)10(15)9(7)14/h2-3,6,12,18H,4-5H2,1H3
InChIKeyJKUJXDHZXZKNRI-UHFFFAOYSA-N
XLogP1.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-Benzyl-2-hydroxymorpholin-3-one
CID 9942497
4-Benzylmorpholine-3,5-dione
CID 1214546
US10927128, Example 95
CID 135374656
N-[(3,4-difluorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 51076668
N-(4-Fluorobenzyl)-2-methoxy-N-methylacetamide
CID 60636060
Lactol trifluoroacetate
CID 11243600
4-Benzyl-2-methylmorpholin-3-one
CID 12294090
N-(2,2-dimethoxyethyl)-N-[(3-fluorophenyl)methyl]acetamide
CID 12624914
4-Benzylmorpholin-3-one
CID 12294087
(5S)-4-Benzyl-5-(2-hydroxyethyl)-2-methylmorpholin-3-one
CID 117822476
N-allyl-N-(4-fluorobenzyl)-2-isopropoxyacetamide
CID 50969657
2-({4-[(3-fluorophenyl)methyl]-6,6-dimethylmorpholin-2-yl}methoxy)-N,N-dimethylacetamide
CID 128975931

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one?
The IUPAC name of 2-hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one (CID 69003681) is 2-hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one.
What is the SMILES notation for 2-hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one?
The canonical SMILES for 2-hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one is CC1CN(Cc2ccc(F)c(F)c2F)C(=O)C(O)O1.
What is the InChIKey of 2-hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one?
The InChIKey is JKUJXDHZXZKNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-6-4-16(11(17)12(18)19-6)5-7-2-3-8(13)10(15)9(7)14/h2-3,6,12,18H,4-5H2,1H3.
What are the key properties of 2-hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one?
2-hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one has a molecular weight of 275.23 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one is sourced from PubChem (CID 69003681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).