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

C11H10F3NO2 — CID 59947983

IUPAC5-methyl-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one
SMILESCC1(C(F)(F)F)COC(=O)Nc2ccccc21
InChIInChI=1S/C11H10F3NO2/c1-10(11(12,13)14)6-17-9(16)15-8-5-3-2-4-7(8)10/h2-5H,6H2,1H3,(H,15,16)
InChIKeyIMSXQQGFEQBNFI-UHFFFAOYSA-N
MW245.20 g/mol
LogP3.07
Rot. Bonds

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

5-methyl-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one (PubChem CID 59947983) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 5-methyl-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one.

Molecular Properties

Compound Name5-methyl-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one
PubChem CID59947983
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name5-methyl-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one
SMILESCC1(C(F)(F)F)COC(=O)Nc2ccccc21
InChIInChI=1S/C11H10F3NO2/c1-10(11(12,13)14)6-17-9(16)15-8-5-3-2-4-7(8)10/h2-5H,6H2,1H3,(H,15,16)
InChIKeyIMSXQQGFEQBNFI-UHFFFAOYSA-N
XLogP3.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one?
The IUPAC name of 5-methyl-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one (CID 59947983) is 5-methyl-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one.
What is the SMILES notation for 5-methyl-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one?
The canonical SMILES for 5-methyl-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one is CC1(C(F)(F)F)COC(=O)Nc2ccccc21.
What is the InChIKey of 5-methyl-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one?
The InChIKey is IMSXQQGFEQBNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-10(11(12,13)14)6-17-9(16)15-8-5-3-2-4-7(8)10/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 5-methyl-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one?
5-methyl-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one has a molecular weight of 245.20 g/mol, XLogP of 3.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one is sourced from PubChem (CID 59947983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).