1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanone

C12H11F3O3 — CID 84710170

IUPAC1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanone
SMILESCC(=O)c1cc2c(cc1C(F)(F)F)OCCCO2
InChIInChI=1S/C12H11F3O3/c1-7(16)8-5-10-11(18-4-2-3-17-10)6-9(8)12(13,14)15/h5-6H,2-4H2,1H3
InChIKeySZGVQSYESZYTSL-UHFFFAOYSA-N
MW260.21 g/mol
LogP3.07
Rot. Bonds1

About 1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanone

1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanone (PubChem CID 84710170) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is 1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanone.

Molecular Properties

Compound Name1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanone
PubChem CID84710170
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanone
SMILESCC(=O)c1cc2c(cc1C(F)(F)F)OCCCO2
InChIInChI=1S/C12H11F3O3/c1-7(16)8-5-10-11(18-4-2-3-17-10)6-9(8)12(13,14)15/h5-6H,2-4H2,1H3
InChIKeySZGVQSYESZYTSL-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
CID 117398737
1-[4,5-dimethyl-2-(trifluoromethyl)phenyl]ethanone
CID 131384993
1-[5-fluoro-4-hydroxy-2-(trifluoromethyl)phenyl]ethanone
CID 171016157
ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate
CID 117499983
1-[4-bromo-5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 131353929
1-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 171032554
1-[4-(difluoromethoxy)-5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 171031809
2-amino-1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanone
CID 117395826
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol
CID 117461744
1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine
CID 84810040
1-[5-amino-4-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 131369725
1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 171003757

Frequently Asked Questions

What is the IUPAC name of 1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanone?
The IUPAC name of 1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanone (CID 84710170) is 1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanone.
What is the SMILES notation for 1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanone?
The canonical SMILES for 1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanone is CC(=O)c1cc2c(cc1C(F)(F)F)OCCCO2.
What is the InChIKey of 1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanone?
The InChIKey is SZGVQSYESZYTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-7(16)8-5-10-11(18-4-2-3-17-10)6-9(8)12(13,14)15/h5-6H,2-4H2,1H3.
What are the key properties of 1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanone?
1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanone has a molecular weight of 260.21 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanone is sourced from PubChem (CID 84710170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).