6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid

C12H13F3N2O4 — CID 103473211

IUPAC6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C12H13F3N2O4/c13-12(14,15)6-20-5-9-16-10(21-17-9)7-3-1-2-4-8(7)11(18)19/h1-2,7-8H,3-6H2,(H,18,19)
InChIKeyXXVFJGKJBZGLQC-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.28
Rot. Bonds5

About 6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid

6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 103473211) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID103473211
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C12H13F3N2O4/c13-12(14,15)6-20-5-9-16-10(21-17-9)7-3-1-2-4-8(7)11(18)19/h1-2,7-8H,3-6H2,(H,18,19)
InChIKeyXXVFJGKJBZGLQC-UHFFFAOYSA-N
XLogP2.28
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-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

Related Compounds

(1S,6R)-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
CID 103473202
6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 43150102
(1S,6R)-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
CID 103146481
5-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 114085836
6-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 43150093
2-ethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 103473235
6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 43150079
1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 103476745
6-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
CID 65330890
5-[(3R)-piperidin-3-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103472776
(1S,6R)-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 104963091
6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 43150077

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (CID 103473211) is 6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1c1nc(COCC(F)(F)F)no1.
What is the InChIKey of 6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XXVFJGKJBZGLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c13-12(14,15)6-20-5-9-16-10(21-17-9)7-3-1-2-4-8(7)11(18)19/h1-2,7-8H,3-6H2,(H,18,19).
What are the key properties of 6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 103473211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).