6-methyl-4-[(3,4,5-trifluorophenyl)methyl]morpholine-2,3-dione

C12H10F3NO3 — CID 69005292

IUPAC6-methyl-4-[(3,4,5-trifluorophenyl)methyl]morpholine-2,3-dione
SMILESCC1CN(Cc2cc(F)c(F)c(F)c2)C(=O)C(=O)O1
InChIInChI=1S/C12H10F3NO3/c1-6-4-16(11(17)12(18)19-6)5-7-2-8(13)10(15)9(14)3-7/h2-3,6H,4-5H2,1H3
InChIKeyVLYDASXGZCVEAJ-UHFFFAOYSA-N
MW273.21 g/mol
LogP1.38
Rot. Bonds2

About 6-methyl-4-[(3,4,5-trifluorophenyl)methyl]morpholine-2,3-dione

6-methyl-4-[(3,4,5-trifluorophenyl)methyl]morpholine-2,3-dione (PubChem CID 69005292) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 6-methyl-4-[(3,4,5-trifluorophenyl)methyl]morpholine-2,3-dione.

Molecular Properties

Compound Name6-methyl-4-[(3,4,5-trifluorophenyl)methyl]morpholine-2,3-dione
PubChem CID69005292
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name6-methyl-4-[(3,4,5-trifluorophenyl)methyl]morpholine-2,3-dione
SMILESCC1CN(Cc2cc(F)c(F)c(F)c2)C(=O)C(=O)O1
InChIInChI=1S/C12H10F3NO3/c1-6-4-16(11(17)12(18)19-6)5-7-2-8(13)10(15)9(14)3-7/h2-3,6H,4-5H2,1H3
InChIKeyVLYDASXGZCVEAJ-UHFFFAOYSA-N
XLogP1.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(3,4,5-trifluorophenyl)methyl]morpholine-2,3-dione?
The IUPAC name of 6-methyl-4-[(3,4,5-trifluorophenyl)methyl]morpholine-2,3-dione (CID 69005292) is 6-methyl-4-[(3,4,5-trifluorophenyl)methyl]morpholine-2,3-dione.
What is the SMILES notation for 6-methyl-4-[(3,4,5-trifluorophenyl)methyl]morpholine-2,3-dione?
The canonical SMILES for 6-methyl-4-[(3,4,5-trifluorophenyl)methyl]morpholine-2,3-dione is CC1CN(Cc2cc(F)c(F)c(F)c2)C(=O)C(=O)O1.
What is the InChIKey of 6-methyl-4-[(3,4,5-trifluorophenyl)methyl]morpholine-2,3-dione?
The InChIKey is VLYDASXGZCVEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-6-4-16(11(17)12(18)19-6)5-7-2-8(13)10(15)9(14)3-7/h2-3,6H,4-5H2,1H3.
What are the key properties of 6-methyl-4-[(3,4,5-trifluorophenyl)methyl]morpholine-2,3-dione?
6-methyl-4-[(3,4,5-trifluorophenyl)methyl]morpholine-2,3-dione has a molecular weight of 273.21 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(3,4,5-trifluorophenyl)methyl]morpholine-2,3-dione is sourced from PubChem (CID 69005292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).