3-[[3-(trifluoromethyl)anilino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one

C17H14F3NO3 — CID 3043147

IUPAC3-[[3-(trifluoromethyl)anilino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one
SMILESO=C1OC(CNc2cccc(C(F)(F)F)c2)COc2ccccc21
InChIInChI=1S/C17H14F3NO3/c18-17(19,20)11-4-3-5-12(8-11)21-9-13-10-23-15-7-2-1-6-14(15)16(22)24-13/h1-8,13,21H,9-10H2
InChIKeyMSFCYBCTFQMCNU-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.74
Rot. Bonds3

About 3-[[3-(trifluoromethyl)anilino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one

3-[[3-(trifluoromethyl)anilino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one (PubChem CID 3043147) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)anilino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)anilino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one
PubChem CID3043147
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name3-[[3-(trifluoromethyl)anilino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one
SMILESO=C1OC(CNc2cccc(C(F)(F)F)c2)COc2ccccc21
InChIInChI=1S/C17H14F3NO3/c18-17(19,20)11-4-3-5-12(8-11)21-9-13-10-23-15-7-2-1-6-14(15)16(22)24-13/h1-8,13,21H,9-10H2
InChIKeyMSFCYBCTFQMCNU-UHFFFAOYSA-N
XLogP3.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)anilino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one?
The IUPAC name of 3-[[3-(trifluoromethyl)anilino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one (CID 3043147) is 3-[[3-(trifluoromethyl)anilino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one.
What is the SMILES notation for 3-[[3-(trifluoromethyl)anilino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one?
The canonical SMILES for 3-[[3-(trifluoromethyl)anilino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one is O=C1OC(CNc2cccc(C(F)(F)F)c2)COc2ccccc21.
What is the InChIKey of 3-[[3-(trifluoromethyl)anilino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one?
The InChIKey is MSFCYBCTFQMCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3/c18-17(19,20)11-4-3-5-12(8-11)21-9-13-10-23-15-7-2-1-6-14(15)16(22)24-13/h1-8,13,21H,9-10H2.
What are the key properties of 3-[[3-(trifluoromethyl)anilino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one?
3-[[3-(trifluoromethyl)anilino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one has a molecular weight of 337.30 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)anilino]methyl]-2,3-dihydro-1,4-benzodioxepin-5-one is sourced from PubChem (CID 3043147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).