2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C21H24F3NO3S — CID 130399307

IUPAC2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(C)Cc1cc(OC(F)(F)F)ccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C21H24F3NO3S/c1-20(2)8-7-16-15(10-20)17(19(26)27)18(29-16)14-6-5-13(28-21(22,23)24)9-12(14)11-25(3)4/h5-6,9H,7-8,10-11H2,1-4H3,(H,26,27)
InChIKeyGBUGLCWQOLOBDI-UHFFFAOYSA-N
MW427.49 g/mol
LogP5.59
Rot. Bonds5

About 2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399307) has the molecular formula C21H24F3NO3S and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399307
Molecular FormulaC21H24F3NO3S
Molecular Weight427.49 g/mol
Exact Mass427.14
IUPAC Name2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(C)Cc1cc(OC(F)(F)F)ccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C21H24F3NO3S/c1-20(2)8-7-16-15(10-20)17(19(26)27)18(29-16)14-6-5-13(28-21(22,23)24)9-12(14)11-25(3)4/h5-6,9H,7-8,10-11H2,1-4H3,(H,26,27)
InChIKeyGBUGLCWQOLOBDI-UHFFFAOYSA-N
XLogP5.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399307) is 2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN(C)Cc1cc(OC(F)(F)F)ccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is GBUGLCWQOLOBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO3S/c1-20(2)8-7-16-15(10-20)17(19(26)27)18(29-16)14-6-5-13(28-21(22,23)24)9-12(14)11-25(3)4/h5-6,9H,7-8,10-11H2,1-4H3,(H,26,27).
What are the key properties of 2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 427.49 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).