3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate

C12H8F3N2O3- — CID 6927988

IUPAC3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESO=C([O-])CCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)8-3-1-7(2-4-8)11-16-9(20-17-11)5-6-10(18)19/h1-4H,5-6H2,(H,18,19)/p-1
InChIKeyAWTISKOMLIUEOR-UHFFFAOYSA-M
MW285.20 g/mol
LogP1.44
Rot. Bonds4

About 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate

3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 6927988) has the molecular formula C12H8F3N2O3- and a molecular weight of 285.20 g/mol. Its IUPAC name is 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID6927988
Molecular FormulaC12H8F3N2O3-
Molecular Weight285.20 g/mol
Exact Mass285.05
IUPAC Name3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESO=C([O-])CCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)8-3-1-7(2-4-8)11-16-9(20-17-11)5-6-10(18)19/h1-4H,5-6H2,(H,18,19)/p-1
InChIKeyAWTISKOMLIUEOR-UHFFFAOYSA-M
XLogP1.44
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 162665177
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83289765
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 55569678
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate
CID 55999350
3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26689827
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-carbamoylbenzoate
CID 32864538
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 42596901
5-benzyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 23605175
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 100759554
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 32738664
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,6-difluorobenzoate
CID 32763458
N-benzyl-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83288859

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate (CID 6927988) is 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate is O=C([O-])CCc1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is AWTISKOMLIUEOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9F3N2O3/c13-12(14,15)8-3-1-7(2-4-8)11-16-9(20-17-11)5-6-10(18)19/h1-4H,5-6H2,(H,18,19)/p-1.
What are the key properties of 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate?
3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 285.20 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 6927988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).