2-[[3-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

C15H12F4N2O4 — CID 156545751

IUPAC2-[[3-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(Cc2ccc(OC(F)(F)C(F)F)cc2)no1)C(=O)O
InChIInChI=1S/C15H12F4N2O4/c1-8(13(22)23)6-12-20-11(21-25-12)7-9-2-4-10(5-3-9)24-15(18,19)14(16)17/h2-5,14H,1,6-7H2,(H,22,23)
InChIKeyMZJRJBYPAWLVAG-UHFFFAOYSA-N
MW360.26 g/mol
LogP3.08
Rot. Bonds8

About 2-[[3-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

2-[[3-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (PubChem CID 156545751) has the molecular formula C15H12F4N2O4 and a molecular weight of 360.26 g/mol. Its IUPAC name is 2-[[3-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
PubChem CID156545751
Molecular FormulaC15H12F4N2O4
Molecular Weight360.26 g/mol
Exact Mass360.07
IUPAC Name2-[[3-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(Cc2ccc(OC(F)(F)C(F)F)cc2)no1)C(=O)O
InChIInChI=1S/C15H12F4N2O4/c1-8(13(22)23)6-12-20-11(21-25-12)7-9-2-4-10(5-3-9)24-15(18,19)14(16)17/h2-5,14H,1,6-7H2,(H,22,23)
InChIKeyMZJRJBYPAWLVAG-UHFFFAOYSA-N
XLogP3.08
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (CID 156545751) is 2-[[3-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is C=C(Cc1nc(Cc2ccc(OC(F)(F)C(F)F)cc2)no1)C(=O)O.
What is the InChIKey of 2-[[3-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The InChIKey is MZJRJBYPAWLVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2O4/c1-8(13(22)23)6-12-20-11(21-25-12)7-9-2-4-10(5-3-9)24-15(18,19)14(16)17/h2-5,14H,1,6-7H2,(H,22,23).
What are the key properties of 2-[[3-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
2-[[3-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid has a molecular weight of 360.26 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 156545751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).