2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1,1,2,2-tetradeuterioethanamine;hydrochloride

C12H15BrClNO2 — CID 71315721

IUPAC2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1,1,2,2-tetradeuterioethanamine;hydrochloride
SMILESCl.[2H]C([2H])(N)C([2H])([2H])c1c2c(c(Br)c3c1OCC3)OCC2
InChIInChI=1S/C12H14BrNO2.ClH/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-16-12(8)10;/h1-6,14H2;1H/i1D2,4D2;
InChIKeyXHRNOQRXDGETTA-MTUADBJDSA-N
MW324.64 g/mol
LogP2.24
Rot. Bonds2

About 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1,1,2,2-tetradeuterioethanamine;hydrochloride

2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1,1,2,2-tetradeuterioethanamine;hydrochloride (PubChem CID 71315721) has the molecular formula C12H15BrClNO2 and a molecular weight of 324.64 g/mol. Its IUPAC name is 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1,1,2,2-tetradeuterioethanamine;hydrochloride.

Molecular Properties

Compound Name2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1,1,2,2-tetradeuterioethanamine;hydrochloride
PubChem CID71315721
Molecular FormulaC12H15BrClNO2
Molecular Weight324.64 g/mol
Exact Mass323.02
IUPAC Name2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1,1,2,2-tetradeuterioethanamine;hydrochloride
SMILESCl.[2H]C([2H])(N)C([2H])([2H])c1c2c(c(Br)c3c1OCC3)OCC2
InChIInChI=1S/C12H14BrNO2.ClH/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-16-12(8)10;/h1-6,14H2;1H/i1D2,4D2;
InChIKeyXHRNOQRXDGETTA-MTUADBJDSA-N
XLogP2.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.64
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1,1,2,2-tetradeuterioethanamine;hydrochloride?
The IUPAC name of 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1,1,2,2-tetradeuterioethanamine;hydrochloride (CID 71315721) is 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1,1,2,2-tetradeuterioethanamine;hydrochloride.
What is the SMILES notation for 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1,1,2,2-tetradeuterioethanamine;hydrochloride?
The canonical SMILES for 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1,1,2,2-tetradeuterioethanamine;hydrochloride is Cl.[2H]C([2H])(N)C([2H])([2H])c1c2c(c(Br)c3c1OCC3)OCC2.
What is the InChIKey of 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1,1,2,2-tetradeuterioethanamine;hydrochloride?
The InChIKey is XHRNOQRXDGETTA-MTUADBJDSA-N. The full InChI is InChI=1S/C12H14BrNO2.ClH/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-16-12(8)10;/h1-6,14H2;1H/i1D2,4D2;.
What are the key properties of 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1,1,2,2-tetradeuterioethanamine;hydrochloride?
2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1,1,2,2-tetradeuterioethanamine;hydrochloride has a molecular weight of 324.64 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1,1,2,2-tetradeuterioethanamine;hydrochloride is sourced from PubChem (CID 71315721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).