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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Related Compounds

5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one
CID 59948004
7-methyl-7-(trifluoromethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 178118507
(4S)-4-(2-chlorophenyl)-4-methyl-1,3-oxazolidin-2-one
CID 95866457
3,3-dimethyl-2,4-dihydro-1,4-benzoxazine;ethane
CID 142860963
methyl 4-methyl-2-oxo-1H-3,1-benzoxazine-4-carboxylate
CID 71502137
2-methyl-4,4-bis(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
CID 4111692
ethane;1'-methylspiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
CID 176678113
(4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171188230
3-methyl-3-[[5-(trifluoromethyl)furan-2-yl]methyl]-1H-indol-2-one
CID 126474506
3,3-bis(trifluoromethyl)-2-benzofuran-1-one
CID 15146487
4,4-dipentyl-1H-3,1-benzoxazin-2-one
CID 70402861
(4S)-4-(chloromethyl)-4-ethyl-1H-3,1-benzoxazin-2-one
CID 132605803

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).