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

C12H13F3N2O2 — CID 94980002

IUPAC9-amino-3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1,5-benzoxazepin-4-one
SMILESCC1(C)COc2c(N)cc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C12H13F3N2O2/c1-11(2)5-19-9-7(16)3-6(12(13,14)15)4-8(9)17-10(11)18/h3-4H,5,16H2,1-2H3,(H,17,18)
InChIKeyIACYJSQEHQGRON-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.64
Rot. Bonds

About 9-amino-3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1,5-benzoxazepin-4-one

9-amino-3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1,5-benzoxazepin-4-one (PubChem CID 94980002) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 9-amino-3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-amino-3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1,5-benzoxazepin-4-one
PubChem CID94980002
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name9-amino-3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1,5-benzoxazepin-4-one
SMILESCC1(C)COc2c(N)cc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C12H13F3N2O2/c1-11(2)5-19-9-7(16)3-6(12(13,14)15)4-8(9)17-10(11)18/h3-4H,5,16H2,1-2H3,(H,17,18)
InChIKeyIACYJSQEHQGRON-UHFFFAOYSA-N
XLogP2.64
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-amino-3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 9-amino-3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1,5-benzoxazepin-4-one (CID 94980002) is 9-amino-3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-amino-3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-amino-3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1,5-benzoxazepin-4-one is CC1(C)COc2c(N)cc(C(F)(F)F)cc2NC1=O.
What is the InChIKey of 9-amino-3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is IACYJSQEHQGRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-11(2)5-19-9-7(16)3-6(12(13,14)15)4-8(9)17-10(11)18/h3-4H,5,16H2,1-2H3,(H,17,18).
What are the key properties of 9-amino-3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1,5-benzoxazepin-4-one?
9-amino-3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 274.24 g/mol, XLogP of 2.64, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 94980002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).