[3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] acetate

C11H8F3NO4 — CID 3243025

IUPAC[3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] acetate
SMILESCC(=O)OC1(C(F)(F)F)Oc2ccccc2NC1=O
InChIInChI=1S/C11H8F3NO4/c1-6(16)18-10(11(12,13)14)9(17)15-7-4-2-3-5-8(7)19-10/h2-5H,1H3,(H,15,17)
InChIKeyHMXHWXUBXOQENS-UHFFFAOYSA-N
MW275.18 g/mol
LogP1.84
Rot. Bonds1

About [3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] acetate

[3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] acetate (PubChem CID 3243025) has the molecular formula C11H8F3NO4 and a molecular weight of 275.18 g/mol. Its IUPAC name is [3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] acetate.

Molecular Properties

Compound Name[3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] acetate
PubChem CID3243025
Molecular FormulaC11H8F3NO4
Molecular Weight275.18 g/mol
Exact Mass275.04
IUPAC Name[3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] acetate
SMILESCC(=O)OC1(C(F)(F)F)Oc2ccccc2NC1=O
InChIInChI=1S/C11H8F3NO4/c1-6(16)18-10(11(12,13)14)9(17)15-7-4-2-3-5-8(7)19-10/h2-5H,1H3,(H,15,17)
InChIKeyHMXHWXUBXOQENS-UHFFFAOYSA-N
XLogP1.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] acetate?
The IUPAC name of [3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] acetate (CID 3243025) is [3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] acetate.
What is the SMILES notation for [3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] acetate?
The canonical SMILES for [3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] acetate is CC(=O)OC1(C(F)(F)F)Oc2ccccc2NC1=O.
What is the InChIKey of [3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] acetate?
The InChIKey is HMXHWXUBXOQENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4/c1-6(16)18-10(11(12,13)14)9(17)15-7-4-2-3-5-8(7)19-10/h2-5H,1H3,(H,15,17).
What are the key properties of [3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] acetate?
[3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] acetate has a molecular weight of 275.18 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] acetate is sourced from PubChem (CID 3243025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).