3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one

C13H11F3N2O2 — CID 63344890

IUPAC3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(C)C(=O)Cc1nc(-c2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C13H11F3N2O2/c1-6(2)10(19)5-11-17-13(18-20-11)7-3-8(14)12(16)9(15)4-7/h3-4,6H,5H2,1-2H3
InChIKeyUASSXDBRPHQQTG-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.92
Rot. Bonds4

About 3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one

3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63344890) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63344890
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(C)C(=O)Cc1nc(-c2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C13H11F3N2O2/c1-6(2)10(19)5-11-17-13(18-20-11)7-3-8(14)12(16)9(15)4-7/h3-4,6H,5H2,1-2H3
InChIKeyUASSXDBRPHQQTG-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349523
1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 63344981
N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55209709
2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 82688095
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915755
N-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350714
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 61273245
1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 55202967
2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463409
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915735
3-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 104790942
1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 107504612

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63344890) is 3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(C)C(=O)Cc1nc(-c2cc(F)c(F)c(F)c2)no1.
What is the InChIKey of 3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is UASSXDBRPHQQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-6(2)10(19)5-11-17-13(18-20-11)7-3-8(14)12(16)9(15)4-7/h3-4,6H,5H2,1-2H3.
What are the key properties of 3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 284.24 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63344890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).