[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl] butanoate

C13H12F3NO5 — CID 91131503

IUPAC[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl] butanoate
SMILESCCCC(=O)ON1C(=O)COc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C13H12F3NO5/c1-2-3-12(19)22-17-9-6-8(21-13(14,15)16)4-5-10(9)20-7-11(17)18/h4-6H,2-3,7H2,1H3
InChIKeyZASXCJKECBTFHD-UHFFFAOYSA-N
MW319.24 g/mol
LogP2.57
Rot. Bonds4

About [3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl] butanoate

[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl] butanoate (PubChem CID 91131503) has the molecular formula C13H12F3NO5 and a molecular weight of 319.24 g/mol. Its IUPAC name is [3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl] butanoate.

Molecular Properties

Compound Name[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl] butanoate
PubChem CID91131503
Molecular FormulaC13H12F3NO5
Molecular Weight319.24 g/mol
Exact Mass319.07
IUPAC Name[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl] butanoate
SMILESCCCC(=O)ON1C(=O)COc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C13H12F3NO5/c1-2-3-12(19)22-17-9-6-8(21-13(14,15)16)4-5-10(9)20-7-11(17)18/h4-6H,2-3,7H2,1H3
InChIKeyZASXCJKECBTFHD-UHFFFAOYSA-N
XLogP2.57
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl] butanoate?
The IUPAC name of [3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl] butanoate (CID 91131503) is [3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl] butanoate.
What is the SMILES notation for [3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl] butanoate?
The canonical SMILES for [3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl] butanoate is CCCC(=O)ON1C(=O)COc2ccc(OC(F)(F)F)cc21.
What is the InChIKey of [3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl] butanoate?
The InChIKey is ZASXCJKECBTFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO5/c1-2-3-12(19)22-17-9-6-8(21-13(14,15)16)4-5-10(9)20-7-11(17)18/h4-6H,2-3,7H2,1H3.
What are the key properties of [3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl] butanoate?
[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl] butanoate has a molecular weight of 319.24 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl] butanoate is sourced from PubChem (CID 91131503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).