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

C13H16FNOS — CID 155346037

IUPAC(2R)-1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol
SMILESCC[C@@H](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/t11-/m1/s1
InChIKeyCSHQJQOXOVTQLS-LLVKDONJSA-N
MW253.34 g/mol
LogP2.90
Rot. Bonds5

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

(2R)-1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol (PubChem CID 155346037) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is (2R)-1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol
PubChem CID155346037
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name(2R)-1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol
SMILESCC[C@@H](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/t11-/m1/s1
InChIKeyCSHQJQOXOVTQLS-LLVKDONJSA-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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Related Compounds

Ethanol, 2-(N-((benzo(b)thien-3-yl)methyl)-N-ethylamino)-, hydrochloride
CID 202059
3-(1-Benzothiophen-2-ylmethylamino)-1,1,1-trifluoropropan-2-ol
CID 2738523
CID 15945014
CID 15945014
Ethanol, 2-(N-ethyl-N-((5-methylbenzo(b)thien-3-yl)methyl)amino)-, hydrochloride
CID 23788
Ethanol, 2-(ethyl((5-fluorobenzo(b)thien-3-yl)methyl)amino)-, hydrochloride
CID 204558
Ethanol, 2-(((5-fluorobenzo(b)thien-3-yl)methyl)isopropylamino)-, hydrochloride
CID 205148
Ethanol, 2-(tert-butyl((5-fluorobenzo(b)thien-3-yl)methyl)amino)-, hydrochloride
CID 205150
1,1,1-Trifluoro-3-[(4-thiophen-2-ylphenyl)methylamino]propan-2-ol
CID 2738524
2-[1-Benzothiophen-3-ylmethyl(2-hydroxyethyl)amino]ethanol
CID 825753
2-[1-Benzothiophen-3-ylmethyl(ethyl)amino]ethanol
CID 202060
2-[[(5-Tert-butyl-1-benzothien-3-yl)methyl](ethyl)amino]ethanol
CID 821752
2-(1-Benzothiophen-2-ylmethylamino)-2-methylpropane-1,3-diol
CID 84600330

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol?
The IUPAC name of (2R)-1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol (CID 155346037) is (2R)-1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol.
What is the SMILES notation for (2R)-1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol?
The canonical SMILES for (2R)-1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol is CC[C@@H](O)CNCc1cc2ccsc2cc1F.
What is the InChIKey of (2R)-1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol?
The InChIKey is CSHQJQOXOVTQLS-LLVKDONJSA-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/t11-/m1/s1.
What are the key properties of (2R)-1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol?
(2R)-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 (2R)-1-[(6-fluoro-1-benzothiophen-5-yl)methylamino]butan-2-ol is sourced from PubChem (CID 155346037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).