3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid

C13H11F3O3S — CID 66277564

IUPAC3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(OCc1c(C(=O)O)sc2ccccc12)C(F)(F)F
InChIInChI=1S/C13H11F3O3S/c1-7(13(14,15)16)19-6-9-8-4-2-3-5-10(8)20-11(9)12(17)18/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyOIYXBXVHXWRGLV-UHFFFAOYSA-N
MW304.29 g/mol
LogP4.07
Rot. Bonds4

About 3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid

3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 66277564) has the molecular formula C13H11F3O3S and a molecular weight of 304.29 g/mol. Its IUPAC name is 3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID66277564
Molecular FormulaC13H11F3O3S
Molecular Weight304.29 g/mol
Exact Mass304.04
IUPAC Name3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(OCc1c(C(=O)O)sc2ccccc12)C(F)(F)F
InChIInChI=1S/C13H11F3O3S/c1-7(13(14,15)16)19-6-9-8-4-2-3-5-10(8)20-11(9)12(17)18/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyOIYXBXVHXWRGLV-UHFFFAOYSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine
CID 66274453
3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43155275
3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 61303976
3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
CID 82364868
3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332572
3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238301
3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103253145
3-(4-methylpentan-2-yloxymethyl)-1-benzothiophene-2-carbohydrazide
CID 63576974
3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
CID 82364901
3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid
CID 102605350
3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 104552490
3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
CID 82364874

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid (CID 66277564) is 3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid is CC(OCc1c(C(=O)O)sc2ccccc12)C(F)(F)F.
What is the InChIKey of 3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is OIYXBXVHXWRGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O3S/c1-7(13(14,15)16)19-6-9-8-4-2-3-5-10(8)20-11(9)12(17)18/h2-5,7H,6H2,1H3,(H,17,18).
What are the key properties of 3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid?
3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 304.29 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 66277564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).