N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-3-amine

C16H15BrFNO — CID 82962651

IUPACN-[1-(5-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-3-amine
SMILESCC(NC1COc2ccccc21)c1cc(Br)ccc1F
InChIInChI=1S/C16H15BrFNO/c1-10(13-8-11(17)6-7-14(13)18)19-15-9-20-16-5-3-2-4-12(15)16/h2-8,10,15,19H,9H2,1H3
InChIKeyFNQSHZVNQZSUOA-UHFFFAOYSA-N
MW336.20 g/mol
LogP4.37
Rot. Bonds3

About N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-3-amine

N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 82962651) has the molecular formula C16H15BrFNO and a molecular weight of 336.20 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-3-amine
PubChem CID82962651
Molecular FormulaC16H15BrFNO
Molecular Weight336.20 g/mol
Exact Mass335.03
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-3-amine
SMILESCC(NC1COc2ccccc21)c1cc(Br)ccc1F
InChIInChI=1S/C16H15BrFNO/c1-10(13-8-11(17)6-7-14(13)18)19-15-9-20-16-5-3-2-4-12(15)16/h2-8,10,15,19H,9H2,1H3
InChIKeyFNQSHZVNQZSUOA-UHFFFAOYSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-3-amine (CID 82962651) is N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-3-amine is CC(NC1COc2ccccc21)c1cc(Br)ccc1F.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is FNQSHZVNQZSUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO/c1-10(13-8-11(17)6-7-14(13)18)19-15-9-20-16-5-3-2-4-12(15)16/h2-8,10,15,19H,9H2,1H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-3-amine?
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 336.20 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 82962651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).