1-(1-benzofuran-2-yl)-N-[(3-bromo-4-fluorophenyl)methyl]ethanamine

C17H15BrFNO — CID 43224206

IUPAC1-(1-benzofuran-2-yl)-N-[(3-bromo-4-fluorophenyl)methyl]ethanamine
SMILESCC(NCc1ccc(F)c(Br)c1)c1cc2ccccc2o1
InChIInChI=1S/C17H15BrFNO/c1-11(17-9-13-4-2-3-5-16(13)21-17)20-10-12-6-7-15(19)14(18)8-12/h2-9,11,20H,10H2,1H3
InChIKeyWHRMLCKPWJMPEJ-UHFFFAOYSA-N
MW348.22 g/mol
LogP5.19
Rot. Bonds4

About 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-fluorophenyl)methyl]ethanamine

1-(1-benzofuran-2-yl)-N-[(3-bromo-4-fluorophenyl)methyl]ethanamine (PubChem CID 43224206) has the molecular formula C17H15BrFNO and a molecular weight of 348.22 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-N-[(3-bromo-4-fluorophenyl)methyl]ethanamine
PubChem CID43224206
Molecular FormulaC17H15BrFNO
Molecular Weight348.22 g/mol
Exact Mass347.03
IUPAC Name1-(1-benzofuran-2-yl)-N-[(3-bromo-4-fluorophenyl)methyl]ethanamine
SMILESCC(NCc1ccc(F)c(Br)c1)c1cc2ccccc2o1
InChIInChI=1S/C17H15BrFNO/c1-11(17-9-13-4-2-3-5-16(13)21-17)20-10-12-6-7-15(19)14(18)8-12/h2-9,11,20H,10H2,1H3
InChIKeyWHRMLCKPWJMPEJ-UHFFFAOYSA-N
XLogP5.19
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.22
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-fluorophenyl)methyl]ethanamine?
The IUPAC name of 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-fluorophenyl)methyl]ethanamine (CID 43224206) is 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-fluorophenyl)methyl]ethanamine is CC(NCc1ccc(F)c(Br)c1)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-fluorophenyl)methyl]ethanamine?
The InChIKey is WHRMLCKPWJMPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO/c1-11(17-9-13-4-2-3-5-16(13)21-17)20-10-12-6-7-15(19)14(18)8-12/h2-9,11,20H,10H2,1H3.
What are the key properties of 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-fluorophenyl)methyl]ethanamine?
1-(1-benzofuran-2-yl)-N-[(3-bromo-4-fluorophenyl)methyl]ethanamine has a molecular weight of 348.22 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-N-[(3-bromo-4-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 43224206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).