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

C11H11F3N2O2 — CID 104525783

IUPAC7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESNC(c1ccc2c(c1)C(=O)NCCO2)C(F)(F)F
InChIInChI=1S/C11H11F3N2O2/c12-11(13,14)9(15)6-1-2-8-7(5-6)10(17)16-3-4-18-8/h1-2,5,9H,3-4,15H2,(H,16,17)
InChIKeyBAVBMTKCSICUSD-UHFFFAOYSA-N
MW260.21 g/mol
LogP1.37
Rot. Bonds1

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

7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104525783) has the molecular formula C11H11F3N2O2 and a molecular weight of 260.21 g/mol. Its IUPAC name is 7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104525783
Molecular FormulaC11H11F3N2O2
Molecular Weight260.21 g/mol
Exact Mass260.08
IUPAC Name7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESNC(c1ccc2c(c1)C(=O)NCCO2)C(F)(F)F
InChIInChI=1S/C11H11F3N2O2/c12-11(13,14)9(15)6-1-2-8-7(5-6)10(17)16-3-4-18-8/h1-2,5,9H,3-4,15H2,(H,16,17)
InChIKeyBAVBMTKCSICUSD-UHFFFAOYSA-N
XLogP1.37
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-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 7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104525783) is 7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is NC(c1ccc2c(c1)C(=O)NCCO2)C(F)(F)F.
What is the InChIKey of 7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is BAVBMTKCSICUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2/c12-11(13,14)9(15)6-1-2-8-7(5-6)10(17)16-3-4-18-8/h1-2,5,9H,3-4,15H2,(H,16,17).
What are the key properties of 7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 260.21 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104525783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).