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

C12H9F3N2O3 — CID 103431046

IUPAC3,6-dimethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCc1ccc(C)c(-c2nnc(C(F)(F)F)o2)c1C(=O)O
InChIInChI=1S/C12H9F3N2O3/c1-5-3-4-6(2)8(10(18)19)7(5)9-16-17-11(20-9)12(13,14)15/h3-4H,1-2H3,(H,18,19)
InChIKeyYHHWNHHENPAPGL-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.07
Rot. Bonds2

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

3,6-dimethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 103431046) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 3,6-dimethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3,6-dimethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID103431046
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name3,6-dimethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCc1ccc(C)c(-c2nnc(C(F)(F)F)o2)c1C(=O)O
InChIInChI=1S/C12H9F3N2O3/c1-5-3-4-6(2)8(10(18)19)7(5)9-16-17-11(20-9)12(13,14)15/h3-4H,1-2H3,(H,18,19)
InChIKeyYHHWNHHENPAPGL-UHFFFAOYSA-N
XLogP3.07
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 103431047
3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 103431064
3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 103431050
2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid
CID 103431085
4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 139473568
3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid
CID 103430680
2-chloro-N-[2-methyl-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 2781090
2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
CID 170757552
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid
CID 103431020
2-(3-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 130427978
5-(trifluoromethyl)-1,3,4-oxadiazole-2-carboxamide
CID 22661082
2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 178189718

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 3,6-dimethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 103431046) is 3,6-dimethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3,6-dimethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 3,6-dimethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is Cc1ccc(C)c(-c2nnc(C(F)(F)F)o2)c1C(=O)O.
What is the InChIKey of 3,6-dimethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is YHHWNHHENPAPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-5-3-4-6(2)8(10(18)19)7(5)9-16-17-11(20-9)12(13,14)15/h3-4H,1-2H3,(H,18,19).
What are the key properties of 3,6-dimethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
3,6-dimethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 286.21 g/mol, XLogP of 3.07, 2 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-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 103431046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).