2-(2,3-dihydro-1-benzothiophen-5-yl)-2-fluoro-3-(methylamino)butan-1-ol

C13H18FNOS — CID 168764005

IUPAC2-(2,3-dihydro-1-benzothiophen-5-yl)-2-fluoro-3-(methylamino)butan-1-ol
SMILESCNC(C)C(F)(CO)c1ccc2c(c1)CCS2
InChIInChI=1S/C13H18FNOS/c1-9(15-2)13(14,8-16)11-3-4-12-10(7-11)5-6-17-12/h3-4,7,9,15-16H,5-6,8H2,1-2H3
InChIKeyKCSUBZFWLSWUPW-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.10
Rot. Bonds4

About 2-(2,3-dihydro-1-benzothiophen-5-yl)-2-fluoro-3-(methylamino)butan-1-ol

2-(2,3-dihydro-1-benzothiophen-5-yl)-2-fluoro-3-(methylamino)butan-1-ol (PubChem CID 168764005) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-5-yl)-2-fluoro-3-(methylamino)butan-1-ol.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-5-yl)-2-fluoro-3-(methylamino)butan-1-ol
PubChem CID168764005
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name2-(2,3-dihydro-1-benzothiophen-5-yl)-2-fluoro-3-(methylamino)butan-1-ol
SMILESCNC(C)C(F)(CO)c1ccc2c(c1)CCS2
InChIInChI=1S/C13H18FNOS/c1-9(15-2)13(14,8-16)11-3-4-12-10(7-11)5-6-17-12/h3-4,7,9,15-16H,5-6,8H2,1-2H3
InChIKeyKCSUBZFWLSWUPW-UHFFFAOYSA-N
XLogP2.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-5-yl)-2-fluoro-3-(methylamino)butan-1-ol?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-5-yl)-2-fluoro-3-(methylamino)butan-1-ol (CID 168764005) is 2-(2,3-dihydro-1-benzothiophen-5-yl)-2-fluoro-3-(methylamino)butan-1-ol.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-5-yl)-2-fluoro-3-(methylamino)butan-1-ol?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-5-yl)-2-fluoro-3-(methylamino)butan-1-ol is CNC(C)C(F)(CO)c1ccc2c(c1)CCS2.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-5-yl)-2-fluoro-3-(methylamino)butan-1-ol?
The InChIKey is KCSUBZFWLSWUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-9(15-2)13(14,8-16)11-3-4-12-10(7-11)5-6-17-12/h3-4,7,9,15-16H,5-6,8H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-5-yl)-2-fluoro-3-(methylamino)butan-1-ol?
2-(2,3-dihydro-1-benzothiophen-5-yl)-2-fluoro-3-(methylamino)butan-1-ol has a molecular weight of 255.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-5-yl)-2-fluoro-3-(methylamino)butan-1-ol is sourced from PubChem (CID 168764005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).