(E)-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid

C7H5F3N2O3 — CID 81257695

IUPAC(E)-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(CC(F)(F)F)o1
InChIInChI=1S/C7H5F3N2O3/c8-7(9,10)3-5-12-11-4(15-5)1-2-6(13)14/h1-2H,3H2,(H,13,14)/b2-1+
InChIKeyFWSODYGNZCUDBQ-OWOJBTEDSA-N
MW222.12 g/mol
LogP1.27
Rot. Bonds3

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

(E)-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 81257695) has the molecular formula C7H5F3N2O3 and a molecular weight of 222.12 g/mol. Its IUPAC name is (E)-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID81257695
Molecular FormulaC7H5F3N2O3
Molecular Weight222.12 g/mol
Exact Mass222.03
IUPAC Name(E)-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(CC(F)(F)F)o1
InChIInChI=1S/C7H5F3N2O3/c8-7(9,10)3-5-12-11-4(15-5)1-2-6(13)14/h1-2H,3H2,(H,13,14)/b2-1+
InChIKeyFWSODYGNZCUDBQ-OWOJBTEDSA-N
XLogP1.27
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 81257695) is (E)-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnc(CC(F)(F)F)o1.
What is the InChIKey of (E)-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is FWSODYGNZCUDBQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H5F3N2O3/c8-7(9,10)3-5-12-11-4(15-5)1-2-6(13)14/h1-2H,3H2,(H,13,14)/b2-1+.
What are the key properties of (E)-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 222.12 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81257695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).