7-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid

C10H7F3O2S — CID 70645362

IUPAC7-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)C1Cc2cccc(C(F)(F)F)c2S1
InChIInChI=1S/C10H7F3O2S/c11-10(12,13)6-3-1-2-5-4-7(9(14)15)16-8(5)6/h1-3,7H,4H2,(H,14,15)
InChIKeyNRDWVIUHFQZDDV-UHFFFAOYSA-N
MW248.22 g/mol
LogP2.81
Rot. Bonds1

About 7-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid

7-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid (PubChem CID 70645362) has the molecular formula C10H7F3O2S and a molecular weight of 248.22 g/mol. Its IUPAC name is 7-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name7-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid
PubChem CID70645362
Molecular FormulaC10H7F3O2S
Molecular Weight248.22 g/mol
Exact Mass248.01
IUPAC Name7-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)C1Cc2cccc(C(F)(F)F)c2S1
InChIInChI=1S/C10H7F3O2S/c11-10(12,13)6-3-1-2-5-4-7(9(14)15)16-8(5)6/h1-3,7H,4H2,(H,14,15)
InChIKeyNRDWVIUHFQZDDV-UHFFFAOYSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 7-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid (CID 70645362) is 7-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 7-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 7-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid is O=C(O)C1Cc2cccc(C(F)(F)F)c2S1.
What is the InChIKey of 7-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
The InChIKey is NRDWVIUHFQZDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O2S/c11-10(12,13)6-3-1-2-5-4-7(9(14)15)16-8(5)6/h1-3,7H,4H2,(H,14,15).
What are the key properties of 7-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
7-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid has a molecular weight of 248.22 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 70645362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).