2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetic acid

C6H5F3N2O3 — CID 61392849

IUPAC2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(CC(F)(F)F)no1
InChIInChI=1S/C6H5F3N2O3/c7-6(8,9)2-3-10-4(14-11-3)1-5(12)13/h1-2H2,(H,12,13)
InChIKeyRPWMUQPTYZOQSB-UHFFFAOYSA-N
MW210.11 g/mol
LogP0.80
Rot. Bonds3

About 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetic acid

2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetic acid (PubChem CID 61392849) has the molecular formula C6H5F3N2O3 and a molecular weight of 210.11 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetic acid
PubChem CID61392849
Molecular FormulaC6H5F3N2O3
Molecular Weight210.11 g/mol
Exact Mass210.03
IUPAC Name2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetic acid
SMILESO=C(O)Cc1nc(CC(F)(F)F)no1
InChIInChI=1S/C6H5F3N2O3/c7-6(8,9)2-3-10-4(14-11-3)1-5(12)13/h1-2H2,(H,12,13)
InChIKeyRPWMUQPTYZOQSB-UHFFFAOYSA-N
XLogP0.80
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetic acid (CID 61392849) is 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetic acid is O=C(O)Cc1nc(CC(F)(F)F)no1.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetic acid?
The InChIKey is RPWMUQPTYZOQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O3/c7-6(8,9)2-3-10-4(14-11-3)1-5(12)13/h1-2H2,(H,12,13).
What are the key properties of 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetic acid?
2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetic acid has a molecular weight of 210.11 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]acetic acid is sourced from PubChem (CID 61392849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).