3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide

C19H22Br2FNO — CID 71587748

IUPAC3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide
SMILESBr.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(Br)ccc21
InChIInChI=1S/C19H21BrFNO.BrH/c1-22(2)11-3-10-19(15-4-7-17(21)8-5-15)18-9-6-16(20)12-14(18)13-23-19;/h4-9,12H,3,10-11,13H2,1-2H3;1H
InChIKeyWZLFJKIEXDRHDD-UHFFFAOYSA-N
MW459.20 g/mol
LogP5.28
Rot. Bonds5

About 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide

3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide (PubChem CID 71587748) has the molecular formula C19H22Br2FNO and a molecular weight of 459.20 g/mol. Its IUPAC name is 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide.

Molecular Properties

Compound Name3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide
PubChem CID71587748
Molecular FormulaC19H22Br2FNO
Molecular Weight459.20 g/mol
Exact Mass457.01
IUPAC Name3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide
SMILESBr.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(Br)ccc21
InChIInChI=1S/C19H21BrFNO.BrH/c1-22(2)11-3-10-19(15-4-7-17(21)8-5-15)18-9-6-16(20)12-14(18)13-23-19;/h4-9,12H,3,10-11,13H2,1-2H3;1H
InChIKeyWZLFJKIEXDRHDD-UHFFFAOYSA-N
XLogP5.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.20
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide?
The IUPAC name of 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide (CID 71587748) is 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide.
What is the SMILES notation for 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide?
The canonical SMILES for 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide is Br.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(Br)ccc21.
What is the InChIKey of 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide?
The InChIKey is WZLFJKIEXDRHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFNO.BrH/c1-22(2)11-3-10-19(15-4-7-17(21)8-5-15)18-9-6-16(20)12-14(18)13-23-19;/h4-9,12H,3,10-11,13H2,1-2H3;1H.
What are the key properties of 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide?
3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide has a molecular weight of 459.20 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide is sourced from PubChem (CID 71587748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).