4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene

C12H13FOS — CID 71052250

IUPAC4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene
SMILESCC(C)OCc1cc2c(F)cccc2s1
InChIInChI=1S/C12H13FOS/c1-8(2)14-7-9-6-10-11(13)4-3-5-12(10)15-9/h3-6,8H,7H2,1-2H3
InChIKeyAXTMSHVMYFEZTB-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.97
Rot. Bonds3

About 4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene

4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene (PubChem CID 71052250) has the molecular formula C12H13FOS and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene.

Molecular Properties

Compound Name4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene
PubChem CID71052250
Molecular FormulaC12H13FOS
Molecular Weight224.30 g/mol
Exact Mass224.07
IUPAC Name4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene
SMILESCC(C)OCc1cc2c(F)cccc2s1
InChIInChI=1S/C12H13FOS/c1-8(2)14-7-9-6-10-11(13)4-3-5-12(10)15-9/h3-6,8H,7H2,1-2H3
InChIKeyAXTMSHVMYFEZTB-UHFFFAOYSA-N
XLogP3.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene?
The IUPAC name of 4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene (CID 71052250) is 4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene.
What is the SMILES notation for 4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene?
The canonical SMILES for 4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene is CC(C)OCc1cc2c(F)cccc2s1.
What is the InChIKey of 4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene?
The InChIKey is AXTMSHVMYFEZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FOS/c1-8(2)14-7-9-6-10-11(13)4-3-5-12(10)15-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene?
4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene has a molecular weight of 224.30 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene is sourced from PubChem (CID 71052250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).