methyl 2-[5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate

C15H14F4N2O4 — CID 19542425

IUPACmethyl 2-[5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate
SMILESCOC(=O)Cc1nnc(-c2cccc(COCC(F)(F)C(F)F)c2)o1
InChIInChI=1S/C15H14F4N2O4/c1-23-12(22)6-11-20-21-13(25-11)10-4-2-3-9(5-10)7-24-8-15(18,19)14(16)17/h2-5,14H,6-8H2,1H3
InChIKeyJHAMYQPGNLPUKA-UHFFFAOYSA-N
MW362.28 g/mol
LogP2.87
Rot. Bonds8

About methyl 2-[5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate

methyl 2-[5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate (PubChem CID 19542425) has the molecular formula C15H14F4N2O4 and a molecular weight of 362.28 g/mol. Its IUPAC name is methyl 2-[5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate
PubChem CID19542425
Molecular FormulaC15H14F4N2O4
Molecular Weight362.28 g/mol
Exact Mass362.09
IUPAC Namemethyl 2-[5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate
SMILESCOC(=O)Cc1nnc(-c2cccc(COCC(F)(F)C(F)F)c2)o1
InChIInChI=1S/C15H14F4N2O4/c1-23-12(22)6-11-20-21-13(25-11)10-4-2-3-9(5-10)7-24-8-15(18,19)14(16)17/h2-5,14H,6-8H2,1H3
InChIKeyJHAMYQPGNLPUKA-UHFFFAOYSA-N
XLogP2.87
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate?
The IUPAC name of methyl 2-[5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate (CID 19542425) is methyl 2-[5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate is COC(=O)Cc1nnc(-c2cccc(COCC(F)(F)C(F)F)c2)o1.
What is the InChIKey of methyl 2-[5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate?
The InChIKey is JHAMYQPGNLPUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N2O4/c1-23-12(22)6-11-20-21-13(25-11)10-4-2-3-9(5-10)7-24-8-15(18,19)14(16)17/h2-5,14H,6-8H2,1H3.
What are the key properties of methyl 2-[5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate?
methyl 2-[5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate has a molecular weight of 362.28 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate is sourced from PubChem (CID 19542425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).