6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C10H8F3NO2 — CID 115098323

IUPAC6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1CCOc2cccc(C(F)(F)F)c2N1
InChIInChI=1S/C10H8F3NO2/c11-10(12,13)6-2-1-3-7-9(6)14-8(15)4-5-16-7/h1-3H,4-5H2,(H,14,15)
InChIKeyAIGXOHUJYGERBB-UHFFFAOYSA-N
MW231.17 g/mol
LogP2.43
Rot. Bonds

About 6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 115098323) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID115098323
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1CCOc2cccc(C(F)(F)F)c2N1
InChIInChI=1S/C10H8F3NO2/c11-10(12,13)6-2-1-3-7-9(6)14-8(15)4-5-16-7/h1-3H,4-5H2,(H,14,15)
InChIKeyAIGXOHUJYGERBB-UHFFFAOYSA-N
XLogP2.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 115098323) is 6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is O=C1CCOc2cccc(C(F)(F)F)c2N1.
What is the InChIKey of 6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is AIGXOHUJYGERBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2/c11-10(12,13)6-2-1-3-7-9(6)14-8(15)4-5-16-7/h1-3H,4-5H2,(H,14,15).
What are the key properties of 6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 231.17 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 115098323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).