1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone

C13H9F3N2O2 — CID 63344981

IUPAC1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone
SMILESO=C(Cc1nc(-c2cc(F)c(F)c(F)c2)no1)C1CC1
InChIInChI=1S/C13H9F3N2O2/c14-8-3-7(4-9(15)12(8)16)13-17-11(20-18-13)5-10(19)6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyREIJRTXPPYPUOQ-UHFFFAOYSA-N
MW282.22 g/mol
LogP2.68
Rot. Bonds4

About 1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone

1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone (PubChem CID 63344981) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is 1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone
PubChem CID63344981
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone
SMILESO=C(Cc1nc(-c2cc(F)c(F)c(F)c2)no1)C1CC1
InChIInChI=1S/C13H9F3N2O2/c14-8-3-7(4-9(15)12(8)16)13-17-11(20-18-13)5-10(19)6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyREIJRTXPPYPUOQ-UHFFFAOYSA-N
XLogP2.68
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 52.68
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

2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanone
CID 63346525
3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344890
1-cyclopropyl-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 63344667
1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904970
N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55209709
1-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanone
CID 63346839
4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349523
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanone
CID 55203154
1-cyclopropyl-2-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 66084832
1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone
CID 63950495
2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463409
2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 103792256

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone (CID 63344981) is 1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone is O=C(Cc1nc(-c2cc(F)c(F)c(F)c2)no1)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone?
The InChIKey is REIJRTXPPYPUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c14-8-3-7(4-9(15)12(8)16)13-17-11(20-18-13)5-10(19)6-1-2-6/h3-4,6H,1-2,5H2.
What are the key properties of 1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone?
1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone has a molecular weight of 282.22 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanone is sourced from PubChem (CID 63344981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).