5-acetyl-8-(difluoromethoxy)-2-methyl-4H-1,4-benzoxazin-3-one

C12H11F2NO4 — CID 129074118

IUPAC5-acetyl-8-(difluoromethoxy)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC(=O)c1ccc(OC(F)F)c2c1NC(=O)C(C)O2
InChIInChI=1S/C12H11F2NO4/c1-5(16)7-3-4-8(19-12(13)14)10-9(7)15-11(17)6(2)18-10/h3-4,6,12H,1-2H3,(H,15,17)
InChIKeyOJQHKXJKBINVOL-UHFFFAOYSA-N
MW271.22 g/mol
LogP2.21
Rot. Bonds3

About 5-acetyl-8-(difluoromethoxy)-2-methyl-4H-1,4-benzoxazin-3-one

5-acetyl-8-(difluoromethoxy)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 129074118) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is 5-acetyl-8-(difluoromethoxy)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-acetyl-8-(difluoromethoxy)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID129074118
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Name5-acetyl-8-(difluoromethoxy)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC(=O)c1ccc(OC(F)F)c2c1NC(=O)C(C)O2
InChIInChI=1S/C12H11F2NO4/c1-5(16)7-3-4-8(19-12(13)14)10-9(7)15-11(17)6(2)18-10/h3-4,6,12H,1-2H3,(H,15,17)
InChIKeyOJQHKXJKBINVOL-UHFFFAOYSA-N
XLogP2.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-acetyl-8-(difluoromethoxy)-2-methyl-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-8-(difluoromethoxy)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-acetyl-8-(difluoromethoxy)-2-methyl-4H-1,4-benzoxazin-3-one (CID 129074118) is 5-acetyl-8-(difluoromethoxy)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-acetyl-8-(difluoromethoxy)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-acetyl-8-(difluoromethoxy)-2-methyl-4H-1,4-benzoxazin-3-one is CC(=O)c1ccc(OC(F)F)c2c1NC(=O)C(C)O2.
What is the InChIKey of 5-acetyl-8-(difluoromethoxy)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is OJQHKXJKBINVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO4/c1-5(16)7-3-4-8(19-12(13)14)10-9(7)15-11(17)6(2)18-10/h3-4,6,12H,1-2H3,(H,15,17).
What are the key properties of 5-acetyl-8-(difluoromethoxy)-2-methyl-4H-1,4-benzoxazin-3-one?
5-acetyl-8-(difluoromethoxy)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 271.22 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-8-(difluoromethoxy)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 129074118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).