2-methyl-4-(trifluoromethyl)-2,3-dihydrothiophene-5-carboxylic acid

C7H7F3O2S — CID 162550780

IUPAC2-methyl-4-(trifluoromethyl)-2,3-dihydrothiophene-5-carboxylic acid
SMILESCC1CC(C(F)(F)F)=C(C(=O)O)S1
InChIInChI=1S/C7H7F3O2S/c1-3-2-4(7(8,9)10)5(13-3)6(11)12/h3H,2H2,1H3,(H,11,12)
InChIKeyKEXAAAPBKANAKQ-UHFFFAOYSA-N
MW212.19 g/mol
LogP2.41
Rot. Bonds1

About 2-methyl-4-(trifluoromethyl)-2,3-dihydrothiophene-5-carboxylic acid

2-methyl-4-(trifluoromethyl)-2,3-dihydrothiophene-5-carboxylic acid (PubChem CID 162550780) has the molecular formula C7H7F3O2S and a molecular weight of 212.19 g/mol. Its IUPAC name is 2-methyl-4-(trifluoromethyl)-2,3-dihydrothiophene-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(trifluoromethyl)-2,3-dihydrothiophene-5-carboxylic acid
PubChem CID162550780
Molecular FormulaC7H7F3O2S
Molecular Weight212.19 g/mol
Exact Mass212.01
IUPAC Name2-methyl-4-(trifluoromethyl)-2,3-dihydrothiophene-5-carboxylic acid
SMILESCC1CC(C(F)(F)F)=C(C(=O)O)S1
InChIInChI=1S/C7H7F3O2S/c1-3-2-4(7(8,9)10)5(13-3)6(11)12/h3H,2H2,1H3,(H,11,12)
InChIKeyKEXAAAPBKANAKQ-UHFFFAOYSA-N
XLogP2.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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-methyl-4-(trifluoromethyl)-2,3-dihydrothiophene-5-carboxylic acid?
The IUPAC name of 2-methyl-4-(trifluoromethyl)-2,3-dihydrothiophene-5-carboxylic acid (CID 162550780) is 2-methyl-4-(trifluoromethyl)-2,3-dihydrothiophene-5-carboxylic acid.
What is the SMILES notation for 2-methyl-4-(trifluoromethyl)-2,3-dihydrothiophene-5-carboxylic acid?
The canonical SMILES for 2-methyl-4-(trifluoromethyl)-2,3-dihydrothiophene-5-carboxylic acid is CC1CC(C(F)(F)F)=C(C(=O)O)S1.
What is the InChIKey of 2-methyl-4-(trifluoromethyl)-2,3-dihydrothiophene-5-carboxylic acid?
The InChIKey is KEXAAAPBKANAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O2S/c1-3-2-4(7(8,9)10)5(13-3)6(11)12/h3H,2H2,1H3,(H,11,12).
What are the key properties of 2-methyl-4-(trifluoromethyl)-2,3-dihydrothiophene-5-carboxylic acid?
2-methyl-4-(trifluoromethyl)-2,3-dihydrothiophene-5-carboxylic acid has a molecular weight of 212.19 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(trifluoromethyl)-2,3-dihydrothiophene-5-carboxylic acid is sourced from PubChem (CID 162550780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).