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

C15H17F3N2O3 — CID 155060890

IUPAC4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(c3noc(C4(C(F)(F)F)CC4)n3)(CC1)CC2
InChIInChI=1S/C15H17F3N2O3/c16-15(17,18)14(7-8-14)10-19-9(20-23-10)12-1-4-13(5-2-12,6-3-12)11(21)22/h1-8H2,(H,21,22)
InChIKeyIFYCXYCURNWKQS-UHFFFAOYSA-N
MW330.31 g/mol
LogP3.34
Rot. Bonds3

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

4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 155060890) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is 4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID155060890
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Name4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(c3noc(C4(C(F)(F)F)CC4)n3)(CC1)CC2
InChIInChI=1S/C15H17F3N2O3/c16-15(17,18)14(7-8-14)10-19-9(20-23-10)12-1-4-13(5-2-12,6-3-12)11(21)22/h1-8H2,(H,21,22)
InChIKeyIFYCXYCURNWKQS-UHFFFAOYSA-N
XLogP3.34
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 155060890) is 4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(c3noc(C4(C(F)(F)F)CC4)n3)(CC1)CC2.
What is the InChIKey of 4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is IFYCXYCURNWKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c16-15(17,18)14(7-8-14)10-19-9(20-23-10)12-1-4-13(5-2-12,6-3-12)11(21)22/h1-8H2,(H,21,22).
What are the key properties of 4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 330.31 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 155060890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).