6-butoxy-7-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine

C13H18FNO2 — CID 172506949

IUPAC6-butoxy-7-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine
SMILESCCCCOc1ccc2c(c1F)OCC2NC
InChIInChI=1S/C13H18FNO2/c1-3-4-7-16-11-6-5-9-10(15-2)8-17-13(9)12(11)14/h5-6,10,15H,3-4,7-8H2,1-2H3
InChIKeySHUCHLOYLKUMKD-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.66
Rot. Bonds5

About 6-butoxy-7-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine

6-butoxy-7-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 172506949) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 6-butoxy-7-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound Name6-butoxy-7-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine
PubChem CID172506949
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name6-butoxy-7-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine
SMILESCCCCOc1ccc2c(c1F)OCC2NC
InChIInChI=1S/C13H18FNO2/c1-3-4-7-16-11-6-5-9-10(15-2)8-17-13(9)12(11)14/h5-6,10,15H,3-4,7-8H2,1-2H3
InChIKeySHUCHLOYLKUMKD-UHFFFAOYSA-N
XLogP2.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-7-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of 6-butoxy-7-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine (CID 172506949) is 6-butoxy-7-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for 6-butoxy-7-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for 6-butoxy-7-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine is CCCCOc1ccc2c(c1F)OCC2NC.
What is the InChIKey of 6-butoxy-7-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is SHUCHLOYLKUMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-3-4-7-16-11-6-5-9-10(15-2)8-17-13(9)12(11)14/h5-6,10,15H,3-4,7-8H2,1-2H3.
What are the key properties of 6-butoxy-7-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine?
6-butoxy-7-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 239.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-7-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 172506949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).