N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]prop-2-enamide

C9H10F3N3O2 — CID 146106061

IUPACN-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCc1noc(C(F)(F)F)n1
InChIInChI=1S/C9H10F3N3O2/c1-2-7(16)13-5-3-4-6-14-8(17-15-6)9(10,11)12/h2H,1,3-5H2,(H,13,16)
InChIKeyGGHREARFUQUBMK-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.32
Rot. Bonds5

About N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]prop-2-enamide

N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]prop-2-enamide (PubChem CID 146106061) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]prop-2-enamide
PubChem CID146106061
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC NameN-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCc1noc(C(F)(F)F)n1
InChIInChI=1S/C9H10F3N3O2/c1-2-7(16)13-5-3-4-6-14-8(17-15-6)9(10,11)12/h2H,1,3-5H2,(H,13,16)
InChIKeyGGHREARFUQUBMK-UHFFFAOYSA-N
XLogP1.32
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]prop-2-enamide?
The IUPAC name of N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]prop-2-enamide (CID 146106061) is N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]prop-2-enamide is C=CC(=O)NCCCc1noc(C(F)(F)F)n1.
What is the InChIKey of N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]prop-2-enamide?
The InChIKey is GGHREARFUQUBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c1-2-7(16)13-5-3-4-6-14-8(17-15-6)9(10,11)12/h2H,1,3-5H2,(H,13,16).
What are the key properties of N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]prop-2-enamide?
N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]prop-2-enamide has a molecular weight of 249.19 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]prop-2-enamide is sourced from PubChem (CID 146106061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).