3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid

C13H11F3N2O3 — CID 103431047

IUPAC3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCc1ccc(C)c(-c2nnc(CC(F)(F)F)o2)c1C(=O)O
InChIInChI=1S/C13H11F3N2O3/c1-6-3-4-7(2)10(12(19)20)9(6)11-18-17-8(21-11)5-13(14,15)16/h3-4H,5H2,1-2H3,(H,19,20)
InChIKeyKSIMDYQKRCEIGY-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.16
Rot. Bonds3

About 3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid

3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 103431047) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID103431047
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCc1ccc(C)c(-c2nnc(CC(F)(F)F)o2)c1C(=O)O
InChIInChI=1S/C13H11F3N2O3/c1-6-3-4-7(2)10(12(19)20)9(6)11-18-17-8(21-11)5-13(14,15)16/h3-4H,5H2,1-2H3,(H,19,20)
InChIKeyKSIMDYQKRCEIGY-UHFFFAOYSA-N
XLogP3.16
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6-dimethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 103431046
3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 103431050
2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81445091
2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid
CID 103431085
3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 103431064
4-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 55184922
3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid
CID 103430680
4-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxylic acid
CID 53211969
3,3-dimethyl-4-[5-(3-methylfuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62934117
2-[5-(5-tert-butyl-2-methylphenyl)-1,3,4-oxadiazol-2-yl]acetic acid
CID 82134589
2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345979
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62934626

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 103431047) is 3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is Cc1ccc(C)c(-c2nnc(CC(F)(F)F)o2)c1C(=O)O.
What is the InChIKey of 3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is KSIMDYQKRCEIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-6-3-4-7(2)10(12(19)20)9(6)11-18-17-8(21-11)5-13(14,15)16/h3-4H,5H2,1-2H3,(H,19,20).
What are the key properties of 3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 300.24 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 103431047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).