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

C13H13Cl2NO2 — CID 166892597

IUPAC1-(1-benzofuran-5-yl)-4,4-dichloro-2-(methylamino)butan-1-one
SMILESCNC(CC(Cl)Cl)C(=O)c1ccc2occc2c1
InChIInChI=1S/C13H13Cl2NO2/c1-16-10(7-12(14)15)13(17)9-2-3-11-8(6-9)4-5-18-11/h2-6,10,12,16H,7H2,1H3
InChIKeyPWVLYLMIULWRNN-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.40
Rot. Bonds5

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

1-(1-benzofuran-5-yl)-4,4-dichloro-2-(methylamino)butan-1-one (PubChem CID 166892597) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is 1-(1-benzofuran-5-yl)-4,4-dichloro-2-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-(1-benzofuran-5-yl)-4,4-dichloro-2-(methylamino)butan-1-one
PubChem CID166892597
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Name1-(1-benzofuran-5-yl)-4,4-dichloro-2-(methylamino)butan-1-one
SMILESCNC(CC(Cl)Cl)C(=O)c1ccc2occc2c1
InChIInChI=1S/C13H13Cl2NO2/c1-16-10(7-12(14)15)13(17)9-2-3-11-8(6-9)4-5-18-11/h2-6,10,12,16H,7H2,1H3
InChIKeyPWVLYLMIULWRNN-UHFFFAOYSA-N
XLogP3.40
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzofuran-5-yl)-3-fluoro-2-(methylamino)propan-1-one
CID 169069289
1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one
CID 166892596
1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one
CID 166892590
N-(2-methylpropyl)-1-benzofuran-5-carboxamide
CID 171399931
1-benzofuran-5-carbonyl iodide
CID 143843606
1-(1-benzofuran-5-yl)ethanone;dimethyl carbonate;methyl 3-(1-benzofuran-5-yl)-3-oxopropanoate
CID 157051683
2-(1-benzofuran-5-yl)prop-2-enoic acid
CID 23452675
(2S)-2-(1-benzofuran-5-carbonylamino)-3-methylbutanedioic acid
CID 68712616
1-(1-benzofuran-5-yl)octan-1-one
CID 155672495
1-(1-benzofuran-6-yl)-2-(ethylamino)butan-1-one
CID 166892629
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
N-methoxy-N-methyl-1-benzofuran-5-carboxamide
CID 59186071

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-5-yl)-4,4-dichloro-2-(methylamino)butan-1-one?
The IUPAC name of 1-(1-benzofuran-5-yl)-4,4-dichloro-2-(methylamino)butan-1-one (CID 166892597) is 1-(1-benzofuran-5-yl)-4,4-dichloro-2-(methylamino)butan-1-one.
What is the SMILES notation for 1-(1-benzofuran-5-yl)-4,4-dichloro-2-(methylamino)butan-1-one?
The canonical SMILES for 1-(1-benzofuran-5-yl)-4,4-dichloro-2-(methylamino)butan-1-one is CNC(CC(Cl)Cl)C(=O)c1ccc2occc2c1.
What is the InChIKey of 1-(1-benzofuran-5-yl)-4,4-dichloro-2-(methylamino)butan-1-one?
The InChIKey is PWVLYLMIULWRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c1-16-10(7-12(14)15)13(17)9-2-3-11-8(6-9)4-5-18-11/h2-6,10,12,16H,7H2,1H3.
What are the key properties of 1-(1-benzofuran-5-yl)-4,4-dichloro-2-(methylamino)butan-1-one?
1-(1-benzofuran-5-yl)-4,4-dichloro-2-(methylamino)butan-1-one has a molecular weight of 286.16 g/mol, XLogP of 3.40, 5 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-dichloro-2-(methylamino)butan-1-one is sourced from PubChem (CID 166892597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).