3-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-amine

C13H16FNO — CID 114735490

IUPAC3-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-amine
SMILESCC(C)(CCN)c1cc2cc(F)ccc2o1
InChIInChI=1S/C13H16FNO/c1-13(2,5-6-15)12-8-9-7-10(14)3-4-11(9)16-12/h3-4,7-8H,5-6,15H2,1-2H3
InChIKeyFTAKKRATKYDGAO-UHFFFAOYSA-N
MW221.27 g/mol
LogP3.20
Rot. Bonds3

About 3-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-amine

3-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-amine (PubChem CID 114735490) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 3-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-amine
PubChem CID114735490
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name3-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-amine
SMILESCC(C)(CCN)c1cc2cc(F)ccc2o1
InChIInChI=1S/C13H16FNO/c1-13(2,5-6-15)12-8-9-7-10(14)3-4-11(9)16-12/h3-4,7-8H,5-6,15H2,1-2H3
InChIKeyFTAKKRATKYDGAO-UHFFFAOYSA-N
XLogP3.20
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-amine?
The IUPAC name of 3-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-amine (CID 114735490) is 3-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 3-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-amine?
The canonical SMILES for 3-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-amine is CC(C)(CCN)c1cc2cc(F)ccc2o1.
What is the InChIKey of 3-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-amine?
The InChIKey is FTAKKRATKYDGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-13(2,5-6-15)12-8-9-7-10(14)3-4-11(9)16-12/h3-4,7-8H,5-6,15H2,1-2H3.
What are the key properties of 3-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-amine?
3-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-amine has a molecular weight of 221.27 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1-benzofuran-2-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 114735490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).