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

C12H15F3N2O3 — CID 135303655

IUPAC4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclooctane-1-carboxylic acid
SMILESO=C(O)C1CCCCC(c2noc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)11-16-9(17-20-11)7-3-1-2-4-8(6-5-7)10(18)19/h7-8H,1-6H2,(H,18,19)
InChIKeyLGVLJSVWRIUMPI-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.23
Rot. Bonds2

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

4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclooctane-1-carboxylic acid (PubChem CID 135303655) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclooctane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclooctane-1-carboxylic acid
PubChem CID135303655
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclooctane-1-carboxylic acid
SMILESO=C(O)C1CCCCC(c2noc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)11-16-9(17-20-11)7-3-1-2-4-8(6-5-7)10(18)19/h7-8H,1-6H2,(H,18,19)
InChIKeyLGVLJSVWRIUMPI-UHFFFAOYSA-N
XLogP3.23
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclooctane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclooctane-1-carboxylic acid?
The IUPAC name of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclooctane-1-carboxylic acid (CID 135303655) is 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclooctane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclooctane-1-carboxylic acid?
The canonical SMILES for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclooctane-1-carboxylic acid is O=C(O)C1CCCCC(c2noc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclooctane-1-carboxylic acid?
The InChIKey is LGVLJSVWRIUMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c13-12(14,15)11-16-9(17-20-11)7-3-1-2-4-8(6-5-7)10(18)19/h7-8H,1-6H2,(H,18,19).
What are the key properties of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclooctane-1-carboxylic acid?
4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclooctane-1-carboxylic acid has a molecular weight of 292.26 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclooctane-1-carboxylic acid is sourced from PubChem (CID 135303655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).