2,5-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one

C12H12F3NO2 — CID 82232869

IUPAC2,5-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC1CC(=O)N(C)c2cc(C(F)(F)F)ccc2O1
InChIInChI=1S/C12H12F3NO2/c1-7-5-11(17)16(2)9-6-8(12(13,14)15)3-4-10(9)18-7/h3-4,6-7H,5H2,1-2H3
InChIKeyHRZVTXLKMWJKJO-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.84
Rot. Bonds

About 2,5-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one

2,5-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82232869) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 2,5-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name2,5-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID82232869
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name2,5-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC1CC(=O)N(C)c2cc(C(F)(F)F)ccc2O1
InChIInChI=1S/C12H12F3NO2/c1-7-5-11(17)16(2)9-6-8(12(13,14)15)3-4-10(9)18-7/h3-4,6-7H,5H2,1-2H3
InChIKeyHRZVTXLKMWJKJO-UHFFFAOYSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 2,5-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 82232869) is 2,5-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 2,5-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 2,5-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one is CC1CC(=O)N(C)c2cc(C(F)(F)F)ccc2O1.
What is the InChIKey of 2,5-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is HRZVTXLKMWJKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-7-5-11(17)16(2)9-6-8(12(13,14)15)3-4-10(9)18-7/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 2,5-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
2,5-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 259.23 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82232869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).