N-[(4,5,7-trichloro-1-benzofuran-2-yl)methyl]ethanamine

C11H10Cl3NO — CID 65439392

IUPACN-[(4,5,7-trichloro-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNCc1cc2c(Cl)c(Cl)cc(Cl)c2o1
InChIInChI=1S/C11H10Cl3NO/c1-2-15-5-6-3-7-10(14)8(12)4-9(13)11(7)16-6/h3-4,15H,2,5H2,1H3
InChIKeyHLYCETZXZMJLMC-UHFFFAOYSA-N
MW278.57 g/mol
LogP4.50
Rot. Bonds3

About N-[(4,5,7-trichloro-1-benzofuran-2-yl)methyl]ethanamine

N-[(4,5,7-trichloro-1-benzofuran-2-yl)methyl]ethanamine (PubChem CID 65439392) has the molecular formula C11H10Cl3NO and a molecular weight of 278.57 g/mol. Its IUPAC name is N-[(4,5,7-trichloro-1-benzofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4,5,7-trichloro-1-benzofuran-2-yl)methyl]ethanamine
PubChem CID65439392
Molecular FormulaC11H10Cl3NO
Molecular Weight278.57 g/mol
Exact Mass276.98
IUPAC NameN-[(4,5,7-trichloro-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNCc1cc2c(Cl)c(Cl)cc(Cl)c2o1
InChIInChI=1S/C11H10Cl3NO/c1-2-15-5-6-3-7-10(14)8(12)4-9(13)11(7)16-6/h3-4,15H,2,5H2,1H3
InChIKeyHLYCETZXZMJLMC-UHFFFAOYSA-N
XLogP4.50
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.57
LogP ≤ 54.50
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 N-[(4,5,7-trichloro-1-benzofuran-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4,5,7-trichloro-1-benzofuran-2-yl)methyl]ethanamine (CID 65439392) is N-[(4,5,7-trichloro-1-benzofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4,5,7-trichloro-1-benzofuran-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4,5,7-trichloro-1-benzofuran-2-yl)methyl]ethanamine is CCNCc1cc2c(Cl)c(Cl)cc(Cl)c2o1.
What is the InChIKey of N-[(4,5,7-trichloro-1-benzofuran-2-yl)methyl]ethanamine?
The InChIKey is HLYCETZXZMJLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3NO/c1-2-15-5-6-3-7-10(14)8(12)4-9(13)11(7)16-6/h3-4,15H,2,5H2,1H3.
What are the key properties of N-[(4,5,7-trichloro-1-benzofuran-2-yl)methyl]ethanamine?
N-[(4,5,7-trichloro-1-benzofuran-2-yl)methyl]ethanamine has a molecular weight of 278.57 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5,7-trichloro-1-benzofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 65439392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).