1,1,1-trifluoro-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one

C13H11F3N2O2 — CID 63344329

IUPAC1,1,1-trifluoro-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCc1ccc(Cc2noc(CC(=O)C(F)(F)F)n2)cc1
InChIInChI=1S/C13H11F3N2O2/c1-8-2-4-9(5-3-8)6-11-17-12(20-18-11)7-10(19)13(14,15)16/h2-5H,6-7H2,1H3
InChIKeyVTVZLZLWYZRUDM-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.64
Rot. Bonds4

About 1,1,1-trifluoro-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one

1,1,1-trifluoro-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 63344329) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID63344329
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name1,1,1-trifluoro-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCc1ccc(Cc2noc(CC(=O)C(F)(F)F)n2)cc1
InChIInChI=1S/C13H11F3N2O2/c1-8-2-4-9(5-3-8)6-11-17-12(20-18-11)7-10(19)13(14,15)16/h2-5H,6-7H2,1H3
InChIKeyVTVZLZLWYZRUDM-UHFFFAOYSA-N
XLogP2.64
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one (CID 63344329) is 1,1,1-trifluoro-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one is Cc1ccc(Cc2noc(CC(=O)C(F)(F)F)n2)cc1.
What is the InChIKey of 1,1,1-trifluoro-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is VTVZLZLWYZRUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-8-2-4-9(5-3-8)6-11-17-12(20-18-11)7-10(19)13(14,15)16/h2-5H,6-7H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
1,1,1-trifluoro-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 284.24 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 63344329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).