4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid

C13H16F2N2O3 — CID 155060636

IUPAC4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(F)(F)c1nc(C23CCC(C(=O)O)(CC2)CC3)no1
InChIInChI=1S/C13H16F2N2O3/c1-11(14,15)9-16-8(17-20-9)12-2-5-13(6-3-12,7-4-12)10(18)19/h2-7H2,1H3,(H,18,19)
InChIKeyMTJKMMKORFYJAN-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.86
Rot. Bonds3

About 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 155060636) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID155060636
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(F)(F)c1nc(C23CCC(C(=O)O)(CC2)CC3)no1
InChIInChI=1S/C13H16F2N2O3/c1-11(14,15)9-16-8(17-20-9)12-2-5-13(6-3-12,7-4-12)10(18)19/h2-7H2,1H3,(H,18,19)
InChIKeyMTJKMMKORFYJAN-UHFFFAOYSA-N
XLogP2.86
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 155060636) is 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid is CC(F)(F)c1nc(C23CCC(C(=O)O)(CC2)CC3)no1.
What is the InChIKey of 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is MTJKMMKORFYJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-11(14,15)9-16-8(17-20-9)12-2-5-13(6-3-12,7-4-12)10(18)19/h2-7H2,1H3,(H,18,19).
What are the key properties of 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 286.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 155060636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).