1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C12H14BrF3N2O2 — CID 65379267

IUPAC1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESNCC(NCC(F)(F)F)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C12H14BrF3N2O2/c13-8-3-7(4-10-11(8)20-2-1-19-10)9(5-17)18-6-12(14,15)16/h3-4,9,18H,1-2,5-6,17H2
InChIKeySBZSSSUUTAGLCZ-UHFFFAOYSA-N
MW355.15 g/mol
LogP2.37
Rot. Bonds4

About 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 65379267) has the molecular formula C12H14BrF3N2O2 and a molecular weight of 355.15 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID65379267
Molecular FormulaC12H14BrF3N2O2
Molecular Weight355.15 g/mol
Exact Mass354.02
IUPAC Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESNCC(NCC(F)(F)F)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C12H14BrF3N2O2/c13-8-3-7(4-10-11(8)20-2-1-19-10)9(5-17)18-6-12(14,15)16/h3-4,9,18H,1-2,5-6,17H2
InChIKeySBZSSSUUTAGLCZ-UHFFFAOYSA-N
XLogP2.37
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 65379267) is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is NCC(NCC(F)(F)F)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is SBZSSSUUTAGLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O2/c13-8-3-7(4-10-11(8)20-2-1-19-10)9(5-17)18-6-12(14,15)16/h3-4,9,18H,1-2,5-6,17H2.
What are the key properties of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 355.15 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 65379267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).