[3-(2,3-dihydro-1H-isoindol-5-yl)-1,2,4-oxadiazol-5-yl] 2,2,2-trifluoroacetate

C12H8F3N3O3 — CID 167524989

IUPAC[3-(2,3-dihydro-1H-isoindol-5-yl)-1,2,4-oxadiazol-5-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1nc(-c2ccc3c(c2)CNC3)no1)C(F)(F)F
InChIInChI=1S/C12H8F3N3O3/c13-12(14,15)10(19)20-11-17-9(18-21-11)6-1-2-7-4-16-5-8(7)3-6/h1-3,16H,4-5H2
InChIKeyGMMZNMXNHGPBJI-UHFFFAOYSA-N
MW299.21 g/mol
LogP1.81
Rot. Bonds2

About [3-(2,3-dihydro-1H-isoindol-5-yl)-1,2,4-oxadiazol-5-yl] 2,2,2-trifluoroacetate

[3-(2,3-dihydro-1H-isoindol-5-yl)-1,2,4-oxadiazol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 167524989) has the molecular formula C12H8F3N3O3 and a molecular weight of 299.21 g/mol. Its IUPAC name is [3-(2,3-dihydro-1H-isoindol-5-yl)-1,2,4-oxadiazol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(2,3-dihydro-1H-isoindol-5-yl)-1,2,4-oxadiazol-5-yl] 2,2,2-trifluoroacetate
PubChem CID167524989
Molecular FormulaC12H8F3N3O3
Molecular Weight299.21 g/mol
Exact Mass299.05
IUPAC Name[3-(2,3-dihydro-1H-isoindol-5-yl)-1,2,4-oxadiazol-5-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1nc(-c2ccc3c(c2)CNC3)no1)C(F)(F)F
InChIInChI=1S/C12H8F3N3O3/c13-12(14,15)10(19)20-11-17-9(18-21-11)6-1-2-7-4-16-5-8(7)3-6/h1-3,16H,4-5H2
InChIKeyGMMZNMXNHGPBJI-UHFFFAOYSA-N
XLogP1.81
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,3-dihydro-1H-isoindol-5-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 103999564
N-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 166233213
5-(2,3-dihydro-1H-isoindol-5-yl)-3-pyrrolidin-1-yl-1,2,4-oxadiazole
CID 116806663
5,6,7,8-tetrahydro-2,6-naphthyridin-1-yl 2,2,2-trifluoroacetate
CID 91007291
5-(2,3-dihydro-1H-isoindol-5-yl)-1,2,4-oxadiazole
CID 102993845
2,2,2-trifluoroacetic acid;5-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-isoindole
CID 86607009
methyl 4-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841417
azetidin-3-yl 2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]acetate
CID 153074006
[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate
CID 155022154
2,3-dihydro-1H-isoindole-5-carboxylic acid;furan
CID 146222356
3-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 159589832
[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(difluoromethyl)carbamate
CID 145340171

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1H-isoindol-5-yl)-1,2,4-oxadiazol-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(2,3-dihydro-1H-isoindol-5-yl)-1,2,4-oxadiazol-5-yl] 2,2,2-trifluoroacetate (CID 167524989) is [3-(2,3-dihydro-1H-isoindol-5-yl)-1,2,4-oxadiazol-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(2,3-dihydro-1H-isoindol-5-yl)-1,2,4-oxadiazol-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(2,3-dihydro-1H-isoindol-5-yl)-1,2,4-oxadiazol-5-yl] 2,2,2-trifluoroacetate is O=C(Oc1nc(-c2ccc3c(c2)CNC3)no1)C(F)(F)F.
What is the InChIKey of [3-(2,3-dihydro-1H-isoindol-5-yl)-1,2,4-oxadiazol-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is GMMZNMXNHGPBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O3/c13-12(14,15)10(19)20-11-17-9(18-21-11)6-1-2-7-4-16-5-8(7)3-6/h1-3,16H,4-5H2.
What are the key properties of [3-(2,3-dihydro-1H-isoindol-5-yl)-1,2,4-oxadiazol-5-yl] 2,2,2-trifluoroacetate?
[3-(2,3-dihydro-1H-isoindol-5-yl)-1,2,4-oxadiazol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 299.21 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydro-1H-isoindol-5-yl)-1,2,4-oxadiazol-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 167524989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).