3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propanoic acid

C6H5F3N2O3 — CID 82184354

IUPAC3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nnc(C(F)(F)F)o1
InChIInChI=1S/C6H5F3N2O3/c7-6(8,9)5-11-10-3(14-5)1-2-4(12)13/h1-2H2,(H,12,13)
InChIKeyBNBMHTPXJYXMDD-UHFFFAOYSA-N
MW210.11 g/mol
LogP1.11
Rot. Bonds3

About 3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propanoic acid

3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propanoic acid (PubChem CID 82184354) has the molecular formula C6H5F3N2O3 and a molecular weight of 210.11 g/mol. Its IUPAC name is 3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propanoic acid
PubChem CID82184354
Molecular FormulaC6H5F3N2O3
Molecular Weight210.11 g/mol
Exact Mass210.03
IUPAC Name3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nnc(C(F)(F)F)o1
InChIInChI=1S/C6H5F3N2O3/c7-6(8,9)5-11-10-3(14-5)1-2-4(12)13/h1-2H2,(H,12,13)
InChIKeyBNBMHTPXJYXMDD-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propanoic acid (CID 82184354) is 3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propanoic acid is O=C(O)CCc1nnc(C(F)(F)F)o1.
What is the InChIKey of 3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
The InChIKey is BNBMHTPXJYXMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O3/c7-6(8,9)5-11-10-3(14-5)1-2-4(12)13/h1-2H2,(H,12,13).
What are the key properties of 3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propanoic acid?
3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propanoic acid has a molecular weight of 210.11 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]propanoic acid is sourced from PubChem (CID 82184354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).