1-[6-amino-5-bromo-2-(2,4-difluorophenyl)-1-benzofuran-3-yl]propan-1-one

C17H12BrF2NO2 — CID 159319343

IUPAC1-[6-amino-5-bromo-2-(2,4-difluorophenyl)-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2F)oc2cc(N)c(Br)cc12
InChIInChI=1S/C17H12BrF2NO2/c1-2-14(22)16-10-6-11(18)13(21)7-15(10)23-17(16)9-4-3-8(19)5-12(9)20/h3-7H,2,21H2,1H3
InChIKeyXETPTVIICUQUHJ-UHFFFAOYSA-N
MW380.19 g/mol
LogP5.32
Rot. Bonds3

About 1-[6-amino-5-bromo-2-(2,4-difluorophenyl)-1-benzofuran-3-yl]propan-1-one

1-[6-amino-5-bromo-2-(2,4-difluorophenyl)-1-benzofuran-3-yl]propan-1-one (PubChem CID 159319343) has the molecular formula C17H12BrF2NO2 and a molecular weight of 380.19 g/mol. Its IUPAC name is 1-[6-amino-5-bromo-2-(2,4-difluorophenyl)-1-benzofuran-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-amino-5-bromo-2-(2,4-difluorophenyl)-1-benzofuran-3-yl]propan-1-one
PubChem CID159319343
Molecular FormulaC17H12BrF2NO2
Molecular Weight380.19 g/mol
Exact Mass379.00
IUPAC Name1-[6-amino-5-bromo-2-(2,4-difluorophenyl)-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2F)oc2cc(N)c(Br)cc12
InChIInChI=1S/C17H12BrF2NO2/c1-2-14(22)16-10-6-11(18)13(21)7-15(10)23-17(16)9-4-3-8(19)5-12(9)20/h3-7H,2,21H2,1H3
InChIKeyXETPTVIICUQUHJ-UHFFFAOYSA-N
XLogP5.32
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.19
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-5-bromo-2-(2,4-difluorophenyl)-1-benzofuran-3-yl]propan-1-one?
The IUPAC name of 1-[6-amino-5-bromo-2-(2,4-difluorophenyl)-1-benzofuran-3-yl]propan-1-one (CID 159319343) is 1-[6-amino-5-bromo-2-(2,4-difluorophenyl)-1-benzofuran-3-yl]propan-1-one.
What is the SMILES notation for 1-[6-amino-5-bromo-2-(2,4-difluorophenyl)-1-benzofuran-3-yl]propan-1-one?
The canonical SMILES for 1-[6-amino-5-bromo-2-(2,4-difluorophenyl)-1-benzofuran-3-yl]propan-1-one is CCC(=O)c1c(-c2ccc(F)cc2F)oc2cc(N)c(Br)cc12.
What is the InChIKey of 1-[6-amino-5-bromo-2-(2,4-difluorophenyl)-1-benzofuran-3-yl]propan-1-one?
The InChIKey is XETPTVIICUQUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF2NO2/c1-2-14(22)16-10-6-11(18)13(21)7-15(10)23-17(16)9-4-3-8(19)5-12(9)20/h3-7H,2,21H2,1H3.
What are the key properties of 1-[6-amino-5-bromo-2-(2,4-difluorophenyl)-1-benzofuran-3-yl]propan-1-one?
1-[6-amino-5-bromo-2-(2,4-difluorophenyl)-1-benzofuran-3-yl]propan-1-one has a molecular weight of 380.19 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-5-bromo-2-(2,4-difluorophenyl)-1-benzofuran-3-yl]propan-1-one is sourced from PubChem (CID 159319343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).