3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one

C13H14F3NO3 — CID 117467121

IUPAC3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one
SMILESNCCC(=O)c1ccc(C(F)(F)F)c2c1OCCCO2
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)9-3-2-8(10(18)4-5-17)11-12(9)20-7-1-6-19-11/h2-3H,1,4-7,17H2
InChIKeyKPEYFQPKCDDKQL-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.40
Rot. Bonds3

About 3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one

3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one (PubChem CID 117467121) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one
PubChem CID117467121
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one
SMILESNCCC(=O)c1ccc(C(F)(F)F)c2c1OCCCO2
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)9-3-2-8(10(18)4-5-17)11-12(9)20-7-1-6-19-11/h2-3H,1,4-7,17H2
InChIKeyKPEYFQPKCDDKQL-UHFFFAOYSA-N
XLogP2.40
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one?
The IUPAC name of 3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one (CID 117467121) is 3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one is NCCC(=O)c1ccc(C(F)(F)F)c2c1OCCCO2.
What is the InChIKey of 3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one?
The InChIKey is KPEYFQPKCDDKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c14-13(15,16)9-3-2-8(10(18)4-5-17)11-12(9)20-7-1-6-19-11/h2-3H,1,4-7,17H2.
What are the key properties of 3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one?
3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one has a molecular weight of 289.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-1-one is sourced from PubChem (CID 117467121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).