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

C8H7F3N2O3 — CID 81252848

IUPAC(E)-3-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(CCC(F)(F)F)o1
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)4-3-6-13-12-5(16-6)1-2-7(14)15/h1-2H,3-4H2,(H,14,15)/b2-1+
InChIKeyPVQQVJLRUWCWDO-OWOJBTEDSA-N
MW236.15 g/mol
LogP1.66
Rot. Bonds4

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

(E)-3-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 81252848) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is (E)-3-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID81252848
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name(E)-3-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(CCC(F)(F)F)o1
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)4-3-6-13-12-5(16-6)1-2-7(14)15/h1-2H,3-4H2,(H,14,15)/b2-1+
InChIKeyPVQQVJLRUWCWDO-OWOJBTEDSA-N
XLogP1.66
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 51.66
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-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 81252848) is (E)-3-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnc(CCC(F)(F)F)o1.
What is the InChIKey of (E)-3-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is PVQQVJLRUWCWDO-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c9-8(10,11)4-3-6-13-12-5(16-6)1-2-7(14)15/h1-2H,3-4H2,(H,14,15)/b2-1+.
What are the key properties of (E)-3-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 236.15 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81252848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).