2-(2,2,2-trifluoroethyl)-2,3-dihydrothiophene-4-carboxylic acid

C7H7F3O2S — CID 70998064

IUPAC2-(2,2,2-trifluoroethyl)-2,3-dihydrothiophene-4-carboxylic acid
SMILESO=C(O)C1=CSC(CC(F)(F)F)C1
InChIInChI=1S/C7H7F3O2S/c8-7(9,10)2-5-1-4(3-13-5)6(11)12/h3,5H,1-2H2,(H,11,12)
InChIKeyLXRFIUNYYUOAIP-UHFFFAOYSA-N
MW212.19 g/mol
LogP2.41
Rot. Bonds2

About 2-(2,2,2-trifluoroethyl)-2,3-dihydrothiophene-4-carboxylic acid

2-(2,2,2-trifluoroethyl)-2,3-dihydrothiophene-4-carboxylic acid (PubChem CID 70998064) has the molecular formula C7H7F3O2S and a molecular weight of 212.19 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-2,3-dihydrothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-2,3-dihydrothiophene-4-carboxylic acid
PubChem CID70998064
Molecular FormulaC7H7F3O2S
Molecular Weight212.19 g/mol
Exact Mass212.01
IUPAC Name2-(2,2,2-trifluoroethyl)-2,3-dihydrothiophene-4-carboxylic acid
SMILESO=C(O)C1=CSC(CC(F)(F)F)C1
InChIInChI=1S/C7H7F3O2S/c8-7(9,10)2-5-1-4(3-13-5)6(11)12/h3,5H,1-2H2,(H,11,12)
InChIKeyLXRFIUNYYUOAIP-UHFFFAOYSA-N
XLogP2.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-2,3-dihydrothiophene-4-carboxylic acid?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-2,3-dihydrothiophene-4-carboxylic acid (CID 70998064) is 2-(2,2,2-trifluoroethyl)-2,3-dihydrothiophene-4-carboxylic acid.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-2,3-dihydrothiophene-4-carboxylic acid?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-2,3-dihydrothiophene-4-carboxylic acid is O=C(O)C1=CSC(CC(F)(F)F)C1.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-2,3-dihydrothiophene-4-carboxylic acid?
The InChIKey is LXRFIUNYYUOAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O2S/c8-7(9,10)2-5-1-4(3-13-5)6(11)12/h3,5H,1-2H2,(H,11,12).
What are the key properties of 2-(2,2,2-trifluoroethyl)-2,3-dihydrothiophene-4-carboxylic acid?
2-(2,2,2-trifluoroethyl)-2,3-dihydrothiophene-4-carboxylic acid has a molecular weight of 212.19 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-2,3-dihydrothiophene-4-carboxylic acid is sourced from PubChem (CID 70998064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).