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

C8H4F6N2O3 — CID 103310515

IUPAC(E)-3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(C(C(F)(F)F)C(F)(F)F)o1
InChIInChI=1S/C8H4F6N2O3/c9-7(10,11)5(8(12,13)14)6-16-15-3(19-6)1-2-4(17)18/h1-2,5H,(H,17,18)/b2-1+
InChIKeyZMBDLOAAWOTCLG-OWOJBTEDSA-N
MW290.12 g/mol
LogP2.38
Rot. Bonds3

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

(E)-3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 103310515) has the molecular formula C8H4F6N2O3 and a molecular weight of 290.12 g/mol. Its IUPAC name is (E)-3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID103310515
Molecular FormulaC8H4F6N2O3
Molecular Weight290.12 g/mol
Exact Mass290.01
IUPAC Name(E)-3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(C(C(F)(F)F)C(F)(F)F)o1
InChIInChI=1S/C8H4F6N2O3/c9-7(10,11)5(8(12,13)14)6-16-15-3(19-6)1-2-4(17)18/h1-2,5H,(H,17,18)/b2-1+
InChIKeyZMBDLOAAWOTCLG-OWOJBTEDSA-N
XLogP2.38
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 52.38
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-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 103310515) is (E)-3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnc(C(C(F)(F)F)C(F)(F)F)o1.
What is the InChIKey of (E)-3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is ZMBDLOAAWOTCLG-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H4F6N2O3/c9-7(10,11)5(8(12,13)14)6-16-15-3(19-6)1-2-4(17)18/h1-2,5H,(H,17,18)/b2-1+.
What are the key properties of (E)-3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 290.12 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 103310515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).