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

C11H7F3N2O3 — CID 81445091

IUPAC2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1nnc(CC(F)(F)F)o1
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)5-8-15-16-9(19-8)6-3-1-2-4-7(6)10(17)18/h1-4H,5H2,(H,17,18)
InChIKeyGRTOMELQVYYIIN-UHFFFAOYSA-N
MW272.18 g/mol
LogP2.54
Rot. Bonds3

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

2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 81445091) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is 2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID81445091
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1nnc(CC(F)(F)F)o1
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)5-8-15-16-9(19-8)6-3-1-2-4-7(6)10(17)18/h1-4H,5H2,(H,17,18)
InChIKeyGRTOMELQVYYIIN-UHFFFAOYSA-N
XLogP2.54
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 81445091) is 2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is O=C(O)c1ccccc1-c1nnc(CC(F)(F)F)o1.
What is the InChIKey of 2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is GRTOMELQVYYIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c12-11(13,14)5-8-15-16-9(19-8)6-3-1-2-4-7(6)10(17)18/h1-4H,5H2,(H,17,18).
What are the key properties of 2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 272.18 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 81445091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).