4,4,4-trifluoro-1-(8-methoxy-3-oxo-4H-1,4-benzoxazin-6-yl)butane-1,3-dione

C13H10F3NO5 — CID 68992261

IUPAC4,4,4-trifluoro-1-(8-methoxy-3-oxo-4H-1,4-benzoxazin-6-yl)butane-1,3-dione
SMILESCOc1cc(C(=O)CC(=O)C(F)(F)F)cc2c1OCC(=O)N2
InChIInChI=1S/C13H10F3NO5/c1-21-9-3-6(8(18)4-10(19)13(14,15)16)2-7-12(9)22-5-11(20)17-7/h2-3H,4-5H2,1H3,(H,17,20)
InChIKeyBYVNGXYKYOOWPS-UHFFFAOYSA-N
MW317.22 g/mol
LogP1.73
Rot. Bonds4

About 4,4,4-trifluoro-1-(8-methoxy-3-oxo-4H-1,4-benzoxazin-6-yl)butane-1,3-dione

4,4,4-trifluoro-1-(8-methoxy-3-oxo-4H-1,4-benzoxazin-6-yl)butane-1,3-dione (PubChem CID 68992261) has the molecular formula C13H10F3NO5 and a molecular weight of 317.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(8-methoxy-3-oxo-4H-1,4-benzoxazin-6-yl)butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(8-methoxy-3-oxo-4H-1,4-benzoxazin-6-yl)butane-1,3-dione
PubChem CID68992261
Molecular FormulaC13H10F3NO5
Molecular Weight317.22 g/mol
Exact Mass317.05
IUPAC Name4,4,4-trifluoro-1-(8-methoxy-3-oxo-4H-1,4-benzoxazin-6-yl)butane-1,3-dione
SMILESCOc1cc(C(=O)CC(=O)C(F)(F)F)cc2c1OCC(=O)N2
InChIInChI=1S/C13H10F3NO5/c1-21-9-3-6(8(18)4-10(19)13(14,15)16)2-7-12(9)22-5-11(20)17-7/h2-3H,4-5H2,1H3,(H,17,20)
InChIKeyBYVNGXYKYOOWPS-UHFFFAOYSA-N
XLogP1.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(8-methoxy-3-oxo-4H-1,4-benzoxazin-6-yl)butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-(8-methoxy-3-oxo-4H-1,4-benzoxazin-6-yl)butane-1,3-dione (CID 68992261) is 4,4,4-trifluoro-1-(8-methoxy-3-oxo-4H-1,4-benzoxazin-6-yl)butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-(8-methoxy-3-oxo-4H-1,4-benzoxazin-6-yl)butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-(8-methoxy-3-oxo-4H-1,4-benzoxazin-6-yl)butane-1,3-dione is COc1cc(C(=O)CC(=O)C(F)(F)F)cc2c1OCC(=O)N2.
What is the InChIKey of 4,4,4-trifluoro-1-(8-methoxy-3-oxo-4H-1,4-benzoxazin-6-yl)butane-1,3-dione?
The InChIKey is BYVNGXYKYOOWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO5/c1-21-9-3-6(8(18)4-10(19)13(14,15)16)2-7-12(9)22-5-11(20)17-7/h2-3H,4-5H2,1H3,(H,17,20).
What are the key properties of 4,4,4-trifluoro-1-(8-methoxy-3-oxo-4H-1,4-benzoxazin-6-yl)butane-1,3-dione?
4,4,4-trifluoro-1-(8-methoxy-3-oxo-4H-1,4-benzoxazin-6-yl)butane-1,3-dione has a molecular weight of 317.22 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(8-methoxy-3-oxo-4H-1,4-benzoxazin-6-yl)butane-1,3-dione is sourced from PubChem (CID 68992261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).