2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid

C12H15F3N2O4 — CID 103146474

IUPAC2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)6-20-5-4-9-16-10(21-17-9)7-2-1-3-8(7)11(18)19/h7-8H,1-6H2,(H,18,19)
InChIKeyFYABWUYJORGSOB-UHFFFAOYSA-N
MW308.26 g/mol
LogP2.16
Rot. Bonds6

About 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid

2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid (PubChem CID 103146474) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
PubChem CID103146474
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)6-20-5-4-9-16-10(21-17-9)7-2-1-3-8(7)11(18)19/h7-8H,1-6H2,(H,18,19)
InChIKeyFYABWUYJORGSOB-UHFFFAOYSA-N
XLogP2.16
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid (CID 103146474) is 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid is O=C(O)C1CCCC1c1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid?
The InChIKey is FYABWUYJORGSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c13-12(14,15)6-20-5-4-9-16-10(21-17-9)7-2-1-3-8(7)11(18)19/h7-8H,1-6H2,(H,18,19).
What are the key properties of 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid?
2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid has a molecular weight of 308.26 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103146474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).