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

C13H9F3O2S — CID 69089454

IUPAC4-methyl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3O2S/c1-7-6-19-11(12(17)18)10(7)8-3-2-4-9(5-8)13(14,15)16/h2-6H,1H3,(H,17,18)
InChIKeyICHGHAMMLRGEHS-UHFFFAOYSA-N
MW286.27 g/mol
LogP4.44
Rot. Bonds2

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

4-methyl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 69089454) has the molecular formula C13H9F3O2S and a molecular weight of 286.27 g/mol. Its IUPAC name is 4-methyl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
PubChem CID69089454
Molecular FormulaC13H9F3O2S
Molecular Weight286.27 g/mol
Exact Mass286.03
IUPAC Name4-methyl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3O2S/c1-7-6-19-11(12(17)18)10(7)8-3-2-4-9(5-8)13(14,15)16/h2-6H,1H3,(H,17,18)
InChIKeyICHGHAMMLRGEHS-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

2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 172876886
3-(carboxymethoxy)-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 68835812
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 140607660
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773
4-(3-chloro-4-methylthiophene-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 138993854
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 133091903
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
3-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]thiophene-2-carboxylic acid
CID 17463691
3-methyl-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 7900704
1,3-bis(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 57112029

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (CID 69089454) is 4-methyl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-methyl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is ICHGHAMMLRGEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O2S/c1-7-6-19-11(12(17)18)10(7)8-3-2-4-9(5-8)13(14,15)16/h2-6H,1H3,(H,17,18).
What are the key properties of 4-methyl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
4-methyl-3-[3-(trifluoromethyl)phenyl]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 4-methyl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 69089454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).