1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol

C13H16FNOS — CID 155346039

IUPAC1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol
SMILESCCC(O)CNCc1cc2ccsc2cc1F
InChIInChI=1S/C13H16FNOS/c1-2-11(16)8-15-7-10-5-9-3-4-17-13(9)6-12(10)14/h3-6,11,15-16H,2,7-8H2,1H3
InChIKeyCSHQJQOXOVTQLS-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.90
Rot. Bonds5

About 1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol

1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol (PubChem CID 155346039) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol.

Molecular Properties

Compound Name1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol
PubChem CID155346039
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol
SMILESCCC(O)CNCc1cc2ccsc2cc1F
InChIInChI=1S/C13H16FNOS/c1-2-11(16)8-15-7-10-5-9-3-4-17-13(9)6-12(10)14/h3-6,11,15-16H,2,7-8H2,1H3
InChIKeyCSHQJQOXOVTQLS-UHFFFAOYSA-N
XLogP2.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol?
The IUPAC name of 1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol (CID 155346039) is 1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol.
What is the SMILES notation for 1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol?
The canonical SMILES for 1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol is CCC(O)CNCc1cc2ccsc2cc1F.
What is the InChIKey of 1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol?
The InChIKey is CSHQJQOXOVTQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS/c1-2-11(16)8-15-7-10-5-9-3-4-17-13(9)6-12(10)14/h3-6,11,15-16H,2,7-8H2,1H3.
What are the key properties of 1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol?
1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol has a molecular weight of 253.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol is sourced from PubChem (CID 155346039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).