1,2-dimethoxy-4-methyl-7-(trifluoromethyl)phenoxazin-3-one

C16H12F3NO4 — CID 86270685

IUPAC1,2-dimethoxy-4-methyl-7-(trifluoromethyl)phenoxazin-3-one
SMILESCOc1c2nc3ccc(C(F)(F)F)cc3oc-2c(C)c(=O)c1OC
InChIInChI=1S/C16H12F3NO4/c1-7-12(21)15(23-3)14(22-2)11-13(7)24-10-6-8(16(17,18)19)4-5-9(10)20-11/h4-6H,1-3H3
InChIKeyJGAHRDOASQIIFW-UHFFFAOYSA-N
MW339.27 g/mol
LogP3.64
Rot. Bonds2

About 1,2-dimethoxy-4-methyl-7-(trifluoromethyl)phenoxazin-3-one

1,2-dimethoxy-4-methyl-7-(trifluoromethyl)phenoxazin-3-one (PubChem CID 86270685) has the molecular formula C16H12F3NO4 and a molecular weight of 339.27 g/mol. Its IUPAC name is 1,2-dimethoxy-4-methyl-7-(trifluoromethyl)phenoxazin-3-one.

Molecular Properties

Compound Name1,2-dimethoxy-4-methyl-7-(trifluoromethyl)phenoxazin-3-one
PubChem CID86270685
Molecular FormulaC16H12F3NO4
Molecular Weight339.27 g/mol
Exact Mass339.07
IUPAC Name1,2-dimethoxy-4-methyl-7-(trifluoromethyl)phenoxazin-3-one
SMILESCOc1c2nc3ccc(C(F)(F)F)cc3oc-2c(C)c(=O)c1OC
InChIInChI=1S/C16H12F3NO4/c1-7-12(21)15(23-3)14(22-2)11-13(7)24-10-6-8(16(17,18)19)4-5-9(10)20-11/h4-6H,1-3H3
InChIKeyJGAHRDOASQIIFW-UHFFFAOYSA-N
XLogP3.64
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-methyl-7-(trifluoromethyl)phenoxazin-3-one?
The IUPAC name of 1,2-dimethoxy-4-methyl-7-(trifluoromethyl)phenoxazin-3-one (CID 86270685) is 1,2-dimethoxy-4-methyl-7-(trifluoromethyl)phenoxazin-3-one.
What is the SMILES notation for 1,2-dimethoxy-4-methyl-7-(trifluoromethyl)phenoxazin-3-one?
The canonical SMILES for 1,2-dimethoxy-4-methyl-7-(trifluoromethyl)phenoxazin-3-one is COc1c2nc3ccc(C(F)(F)F)cc3oc-2c(C)c(=O)c1OC.
What is the InChIKey of 1,2-dimethoxy-4-methyl-7-(trifluoromethyl)phenoxazin-3-one?
The InChIKey is JGAHRDOASQIIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4/c1-7-12(21)15(23-3)14(22-2)11-13(7)24-10-6-8(16(17,18)19)4-5-9(10)20-11/h4-6H,1-3H3.
What are the key properties of 1,2-dimethoxy-4-methyl-7-(trifluoromethyl)phenoxazin-3-one?
1,2-dimethoxy-4-methyl-7-(trifluoromethyl)phenoxazin-3-one has a molecular weight of 339.27 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-methyl-7-(trifluoromethyl)phenoxazin-3-one is sourced from PubChem (CID 86270685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).