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

C7H4F4N2O3 — CID 104632690

IUPAC(E)-3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(C(F)(F)C(F)F)o1
InChIInChI=1S/C7H4F4N2O3/c8-5(9)7(10,11)6-13-12-3(16-6)1-2-4(14)15/h1-2,5H,(H,14,15)/b2-1+
InChIKeyLEQMJXKQKQLNMD-OWOJBTEDSA-N
MW240.11 g/mol
LogP1.52
Rot. Bonds4

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

(E)-3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 104632690) has the molecular formula C7H4F4N2O3 and a molecular weight of 240.11 g/mol. Its IUPAC name is (E)-3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID104632690
Molecular FormulaC7H4F4N2O3
Molecular Weight240.11 g/mol
Exact Mass240.02
IUPAC Name(E)-3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(C(F)(F)C(F)F)o1
InChIInChI=1S/C7H4F4N2O3/c8-5(9)7(10,11)6-13-12-3(16-6)1-2-4(14)15/h1-2,5H,(H,14,15)/b2-1+
InChIKeyLEQMJXKQKQLNMD-OWOJBTEDSA-N
XLogP1.52
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.11
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 104632690) is (E)-3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnc(C(F)(F)C(F)F)o1.
What is the InChIKey of (E)-3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is LEQMJXKQKQLNMD-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H4F4N2O3/c8-5(9)7(10,11)6-13-12-3(16-6)1-2-4(14)15/h1-2,5H,(H,14,15)/b2-1+.
What are the key properties of (E)-3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 240.11 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 104632690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).