methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate

C9H11F3N2O3 — CID 166977468

IUPACmethyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate
SMILESCOC(=O)CCCCc1noc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O3/c1-16-7(15)5-3-2-4-6-13-8(17-14-6)9(10,11)12/h2-5H2,1H3
InChIKeySZTGVNZWURNNRB-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.97
Rot. Bonds5

About methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate

methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate (PubChem CID 166977468) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate
PubChem CID166977468
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Namemethyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate
SMILESCOC(=O)CCCCc1noc(C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O3/c1-16-7(15)5-3-2-4-6-13-8(17-14-6)9(10,11)12/h2-5H2,1H3
InChIKeySZTGVNZWURNNRB-UHFFFAOYSA-N
XLogP1.97
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentanoate
CID 166977426
5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-1-ol
CID 167077907
N-propan-2-yl-4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]benzamide
CID 167308930
S-sulfanyl N-methyl-N-[4-[7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]heptanoylamino]phenyl]carbamothioate
CID 167309149
N-(4-fluorophenyl)-2,2-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]hexanamide
CID 71559173
2-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide
CID 77080312
methyl 5-(5-bromopyrimidin-2-yl)pentanoate
CID 166977340
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate?
The IUPAC name of methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate (CID 166977468) is methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate.
What is the SMILES notation for methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate?
The canonical SMILES for methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate is COC(=O)CCCCc1noc(C(F)(F)F)n1.
What is the InChIKey of methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate?
The InChIKey is SZTGVNZWURNNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-16-7(15)5-3-2-4-6-13-8(17-14-6)9(10,11)12/h2-5H2,1H3.
What are the key properties of methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate?
methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate has a molecular weight of 252.19 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate is sourced from PubChem (CID 166977468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).