2-(4,5,7-trichloro-1-benzofuran-3-yl)ethanamine

C10H8Cl3NO — CID 81048028

IUPAC2-(4,5,7-trichloro-1-benzofuran-3-yl)ethanamine
SMILESNCCc1coc2c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C10H8Cl3NO/c11-6-3-7(12)10-8(9(6)13)5(1-2-14)4-15-10/h3-4H,1-2,14H2
InChIKeyPKUZARKJHPIPSP-UHFFFAOYSA-N
MW264.54 g/mol
LogP3.89
Rot. Bonds2

About 2-(4,5,7-trichloro-1-benzofuran-3-yl)ethanamine

2-(4,5,7-trichloro-1-benzofuran-3-yl)ethanamine (PubChem CID 81048028) has the molecular formula C10H8Cl3NO and a molecular weight of 264.54 g/mol. Its IUPAC name is 2-(4,5,7-trichloro-1-benzofuran-3-yl)ethanamine.

Molecular Properties

Compound Name2-(4,5,7-trichloro-1-benzofuran-3-yl)ethanamine
PubChem CID81048028
Molecular FormulaC10H8Cl3NO
Molecular Weight264.54 g/mol
Exact Mass262.97
IUPAC Name2-(4,5,7-trichloro-1-benzofuran-3-yl)ethanamine
SMILESNCCc1coc2c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C10H8Cl3NO/c11-6-3-7(12)10-8(9(6)13)5(1-2-14)4-15-10/h3-4H,1-2,14H2
InChIKeyPKUZARKJHPIPSP-UHFFFAOYSA-N
XLogP3.89
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5,7-trichloro-1-benzofuran-3-yl)ethanamine?
The IUPAC name of 2-(4,5,7-trichloro-1-benzofuran-3-yl)ethanamine (CID 81048028) is 2-(4,5,7-trichloro-1-benzofuran-3-yl)ethanamine.
What is the SMILES notation for 2-(4,5,7-trichloro-1-benzofuran-3-yl)ethanamine?
The canonical SMILES for 2-(4,5,7-trichloro-1-benzofuran-3-yl)ethanamine is NCCc1coc2c(Cl)cc(Cl)c(Cl)c12.
What is the InChIKey of 2-(4,5,7-trichloro-1-benzofuran-3-yl)ethanamine?
The InChIKey is PKUZARKJHPIPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3NO/c11-6-3-7(12)10-8(9(6)13)5(1-2-14)4-15-10/h3-4H,1-2,14H2.
What are the key properties of 2-(4,5,7-trichloro-1-benzofuran-3-yl)ethanamine?
2-(4,5,7-trichloro-1-benzofuran-3-yl)ethanamine has a molecular weight of 264.54 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,7-trichloro-1-benzofuran-3-yl)ethanamine is sourced from PubChem (CID 81048028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).