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

C9H9F3N2O3 — CID 82008307

IUPAC2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc(C(F)(F)F)no1
InChIInChI=1S/C9H9F3N2O3/c1-8(2)3(4(8)6(15)16)5-13-7(14-17-5)9(10,11)12/h3-4H,1-2H3,(H,15,16)
InChIKeyXQPJPGHDJVGPIX-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.91
Rot. Bonds2

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

2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 82008307) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID82008307
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc(C(F)(F)F)no1
InChIInChI=1S/C9H9F3N2O3/c1-8(2)3(4(8)6(15)16)5-13-7(14-17-5)9(10,11)12/h3-4H,1-2H3,(H,15,16)
InChIKeyXQPJPGHDJVGPIX-UHFFFAOYSA-N
XLogP1.91
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (CID 82008307) is 2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1c1nc(C(F)(F)F)no1.
What is the InChIKey of 2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is XQPJPGHDJVGPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c1-8(2)3(4(8)6(15)16)5-13-7(14-17-5)9(10,11)12/h3-4H,1-2H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 250.18 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 82008307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).