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

C10H14F2N2O3 — CID 155064288

IUPACmethyl 5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentanoate
SMILESCOC(=O)CCCCc1noc(C(C)(F)F)n1
InChIInChI=1S/C10H14F2N2O3/c1-10(11,12)9-13-7(14-17-9)5-3-4-6-8(15)16-2/h3-6H2,1-2H3
InChIKeyWPYYXLLLKFYFPS-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.07
Rot. Bonds6

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

methyl 5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentanoate (PubChem CID 155064288) has the molecular formula C10H14F2N2O3 and a molecular weight of 248.23 g/mol. Its IUPAC name is methyl 5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentanoate
PubChem CID155064288
Molecular FormulaC10H14F2N2O3
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Namemethyl 5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentanoate
SMILESCOC(=O)CCCCc1noc(C(C)(F)F)n1
InChIInChI=1S/C10H14F2N2O3/c1-10(11,12)9-13-7(14-17-9)5-3-4-6-8(15)16-2/h3-6H2,1-2H3
InChIKeyWPYYXLLLKFYFPS-UHFFFAOYSA-N
XLogP2.07
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentanoate?
The IUPAC name of methyl 5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentanoate (CID 155064288) is methyl 5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentanoate.
What is the SMILES notation for methyl 5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentanoate?
The canonical SMILES for methyl 5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentanoate is COC(=O)CCCCc1noc(C(C)(F)F)n1.
What is the InChIKey of methyl 5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentanoate?
The InChIKey is WPYYXLLLKFYFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O3/c1-10(11,12)9-13-7(14-17-9)5-3-4-6-8(15)16-2/h3-6H2,1-2H3.
What are the key properties of methyl 5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentanoate?
methyl 5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentanoate has a molecular weight of 248.23 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentanoate is sourced from PubChem (CID 155064288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).