1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one

C13H12Cl3NO2 — CID 166892596

IUPAC1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one
SMILESCNC(CC(Cl)(Cl)Cl)C(=O)c1ccc2occc2c1
InChIInChI=1S/C13H12Cl3NO2/c1-17-10(7-13(14,15)16)12(18)9-2-3-11-8(6-9)4-5-19-11/h2-6,10,17H,7H2,1H3
InChIKeySWNOOJXLYQUVBQ-UHFFFAOYSA-N
MW320.60 g/mol
LogP3.96
Rot. Bonds4

About 1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one

1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one (PubChem CID 166892596) has the molecular formula C13H12Cl3NO2 and a molecular weight of 320.60 g/mol. Its IUPAC name is 1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one
PubChem CID166892596
Molecular FormulaC13H12Cl3NO2
Molecular Weight320.60 g/mol
Exact Mass318.99
IUPAC Name1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one
SMILESCNC(CC(Cl)(Cl)Cl)C(=O)c1ccc2occc2c1
InChIInChI=1S/C13H12Cl3NO2/c1-17-10(7-13(14,15)16)12(18)9-2-3-11-8(6-9)4-5-19-11/h2-6,10,17H,7H2,1H3
InChIKeySWNOOJXLYQUVBQ-UHFFFAOYSA-N
XLogP3.96
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.60
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one?
The IUPAC name of 1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one (CID 166892596) is 1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one.
What is the SMILES notation for 1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one?
The canonical SMILES for 1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one is CNC(CC(Cl)(Cl)Cl)C(=O)c1ccc2occc2c1.
What is the InChIKey of 1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one?
The InChIKey is SWNOOJXLYQUVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3NO2/c1-17-10(7-13(14,15)16)12(18)9-2-3-11-8(6-9)4-5-19-11/h2-6,10,17H,7H2,1H3.
What are the key properties of 1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one?
1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one has a molecular weight of 320.60 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one is sourced from PubChem (CID 166892596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).