7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C11H9BrF3NO2 — CID 104526692

IUPAC7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(C(Br)C(F)(F)F)cc21
InChIInChI=1S/C11H9BrF3NO2/c12-9(11(13,14)15)6-1-2-8-7(5-6)10(17)16-3-4-18-8/h1-2,5,9H,3-4H2,(H,16,17)
InChIKeyXHQFHSVOXMIHNJ-UHFFFAOYSA-N
MW324.10 g/mol
LogP2.81
Rot. Bonds1

About 7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104526692) has the molecular formula C11H9BrF3NO2 and a molecular weight of 324.10 g/mol. Its IUPAC name is 7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104526692
Molecular FormulaC11H9BrF3NO2
Molecular Weight324.10 g/mol
Exact Mass322.98
IUPAC Name7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(C(Br)C(F)(F)F)cc21
InChIInChI=1S/C11H9BrF3NO2/c12-9(11(13,14)15)6-1-2-8-7(5-6)10(17)16-3-4-18-8/h1-2,5,9H,3-4H2,(H,16,17)
InChIKeyXHQFHSVOXMIHNJ-UHFFFAOYSA-N
XLogP2.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104526692) is 7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCCOc2ccc(C(Br)C(F)(F)F)cc21.
What is the InChIKey of 7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is XHQFHSVOXMIHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO2/c12-9(11(13,14)15)6-1-2-8-7(5-6)10(17)16-3-4-18-8/h1-2,5,9H,3-4H2,(H,16,17).
What are the key properties of 7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 324.10 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104526692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).