3-methyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic acid

C13H9F3O2S — CID 20648904

IUPAC3-methyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc(C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C13H9F3O2S/c1-7-9(8-5-3-2-4-6-8)11(13(14,15)16)19-10(7)12(17)18/h2-6H,1H3,(H,17,18)
InChIKeyOHTRXWSGCRMAIH-UHFFFAOYSA-N
MW286.27 g/mol
LogP4.44
Rot. Bonds2

About 3-methyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic acid

3-methyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic acid (PubChem CID 20648904) has the molecular formula C13H9F3O2S and a molecular weight of 286.27 g/mol. Its IUPAC name is 3-methyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic acid
PubChem CID20648904
Molecular FormulaC13H9F3O2S
Molecular Weight286.27 g/mol
Exact Mass286.03
IUPAC Name3-methyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc(C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C13H9F3O2S/c1-7-9(8-5-3-2-4-6-8)11(13(14,15)16)19-10(7)12(17)18/h2-6H,1H3,(H,17,18)
InChIKeyOHTRXWSGCRMAIH-UHFFFAOYSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Tiaprofenic Acid
CID 5468
4-(Thiophen-2-yl)benzoic acid
CID 736498
4-(3-Thienyl)benzoic acid
CID 736862
5-Phenyl-2-Thiophenecarboxylic Acid
CID 736494
2-(2-Thienylcarbonyl)benzoic acid
CID 282654
5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 2998934
4,5,6,7-Tetrahydro-1-benzothiophene-2-carboxylic acid
CID 2063443
3-[2-(trans-4-Methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid
CID 46829306
3-(3-Fluorophenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1e)
CID 118137965
3-(4-Fluorophenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1d)
CID 118138008
5-(1,1'-Biphenyl-4-yl)thiophene-2-carboxylic acid
CID 7130760
4,4,4-Trifluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylbutan-1-one
CID 2832877

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic acid (CID 20648904) is 3-methyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic acid is Cc1c(C(=O)O)sc(C(F)(F)F)c1-c1ccccc1.
What is the InChIKey of 3-methyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic acid?
The InChIKey is OHTRXWSGCRMAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O2S/c1-7-9(8-5-3-2-4-6-8)11(13(14,15)16)19-10(7)12(17)18/h2-6H,1H3,(H,17,18).
What are the key properties of 3-methyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic acid?
3-methyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic acid has a molecular weight of 286.27 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 20648904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).