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

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Related Compounds

2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid
CID 117470297
2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
CID 117490547
2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine
CID 117467237
3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine
CID 117467255
2-hydroxy-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid
CID 117471799
2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
CID 117489474
3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one
CID 117427376
1-(2,3-dihydro-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-one
CID 114744273
O-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine
CID 117443843
[1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]cyclobutyl]methanamine
CID 117463419
3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one
CID 117322870
5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine
CID 117482126

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).