3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol

C15H18Cl3NO2 — CID 166892759

IUPAC3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol
SMILESCCNC(CO)C(C)(c1ccc2occc2c1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H18Cl3NO2/c1-3-19-13(9-20)14(2,15(16,17)18)11-4-5-12-10(8-11)6-7-21-12/h4-8,13,19-20H,3,9H2,1-2H3
InChIKeyWHMRQBXYSMTSKK-UHFFFAOYSA-N
MW350.67 g/mol
LogP4.03
Rot. Bonds5

About 3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol

3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol (PubChem CID 166892759) has the molecular formula C15H18Cl3NO2 and a molecular weight of 350.67 g/mol. Its IUPAC name is 3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol
PubChem CID166892759
Molecular FormulaC15H18Cl3NO2
Molecular Weight350.67 g/mol
Exact Mass349.04
IUPAC Name3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol
SMILESCCNC(CO)C(C)(c1ccc2occc2c1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H18Cl3NO2/c1-3-19-13(9-20)14(2,15(16,17)18)11-4-5-12-10(8-11)6-7-21-12/h4-8,13,19-20H,3,9H2,1-2H3
InChIKeyWHMRQBXYSMTSKK-UHFFFAOYSA-N
XLogP4.03
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.67
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol
CID 163660314
3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol
CID 163422710
3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol
CID 166892730
3-(1-benzofuran-6-yl)-2-(ethylamino)butane-1,3-diol
CID 166892615
3-(1-benzofuran-5-yl)-N-ethyl-3-methylhexan-2-amine
CID 166892377
3-(1-benzofuran-5-yl)-2-(ethylamino)propan-1-ol
CID 163688101
3-(1-benzofuran-6-yl)-3-methyl-2-(methylamino)butan-1-ol
CID 168924273
3-(1-benzofuran-5-yl)-4,4,4-trifluoro-N,3-dimethylbutan-2-amine
CID 166892409
3-(1-benzofuran-5-yl)-2-(ethylamino)hexan-1-ol
CID 166892606
2-(1-benzofuran-5-yl)-N-ethyl-2-methylpentan-1-amine;ruthenium(1+)
CID 168924316
3-(1-benzofuran-5-yl)-2-(methylamino)heptan-3-ol;2-(1-benzofuran-5-yl)-1,1,1-trichloro-3-(methylamino)butan-2-ol;fluoromethane
CID 168926057
3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol
CID 166892359

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol?
The IUPAC name of 3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol (CID 166892759) is 3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol.
What is the SMILES notation for 3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol?
The canonical SMILES for 3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol is CCNC(CO)C(C)(c1ccc2occc2c1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol?
The InChIKey is WHMRQBXYSMTSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl3NO2/c1-3-19-13(9-20)14(2,15(16,17)18)11-4-5-12-10(8-11)6-7-21-12/h4-8,13,19-20H,3,9H2,1-2H3.
What are the key properties of 3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol?
3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol has a molecular weight of 350.67 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol is sourced from PubChem (CID 166892759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).