N-[1-oxo-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-yl]formamide

C8H8F3N3O3 — CID 23586793

IUPACN-[1-oxo-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-yl]formamide
SMILESCCC(NC=O)C(=O)c1nc(C(F)(F)F)no1
InChIInChI=1S/C8H8F3N3O3/c1-2-4(12-3-15)5(16)6-13-7(14-17-6)8(9,10)11/h3-4H,2H2,1H3,(H,12,15)
InChIKeyVAALPJHQXQQPRZ-UHFFFAOYSA-N
MW251.16 g/mol
LogP0.80
Rot. Bonds5

About N-[1-oxo-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-yl]formamide

N-[1-oxo-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-yl]formamide (PubChem CID 23586793) has the molecular formula C8H8F3N3O3 and a molecular weight of 251.16 g/mol. Its IUPAC name is N-[1-oxo-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-yl]formamide.

Molecular Properties

Compound NameN-[1-oxo-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-yl]formamide
PubChem CID23586793
Molecular FormulaC8H8F3N3O3
Molecular Weight251.16 g/mol
Exact Mass251.05
IUPAC NameN-[1-oxo-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-yl]formamide
SMILESCCC(NC=O)C(=O)c1nc(C(F)(F)F)no1
InChIInChI=1S/C8H8F3N3O3/c1-2-4(12-3-15)5(16)6-13-7(14-17-6)8(9,10)11/h3-4H,2H2,1H3,(H,12,15)
InChIKeyVAALPJHQXQQPRZ-UHFFFAOYSA-N
XLogP0.80
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-yl]formamide?
The IUPAC name of N-[1-oxo-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-yl]formamide (CID 23586793) is N-[1-oxo-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-yl]formamide.
What is the SMILES notation for N-[1-oxo-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-yl]formamide?
The canonical SMILES for N-[1-oxo-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-yl]formamide is CCC(NC=O)C(=O)c1nc(C(F)(F)F)no1.
What is the InChIKey of N-[1-oxo-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-yl]formamide?
The InChIKey is VAALPJHQXQQPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3/c1-2-4(12-3-15)5(16)6-13-7(14-17-6)8(9,10)11/h3-4H,2H2,1H3,(H,12,15).
What are the key properties of N-[1-oxo-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-yl]formamide?
N-[1-oxo-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-yl]formamide has a molecular weight of 251.16 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-yl]formamide is sourced from PubChem (CID 23586793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).