2-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanamine

C20H19F4N3O3 — CID 137371328

IUPAC2-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanamine
SMILESNCCOCc1ccc(-c2noc(-c3ccc(OCCF)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C20H19F4N3O3/c21-7-9-29-17-6-5-15(11-16(17)20(22,23)24)19-26-18(27-30-19)14-3-1-13(2-4-14)12-28-10-8-25/h1-6,11H,7-10,12,25H2
InChIKeyVFOAQWMOOIYZAA-UHFFFAOYSA-N
MW425.38 g/mol
LogP4.25
Rot. Bonds9

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

2-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanamine (PubChem CID 137371328) has the molecular formula C20H19F4N3O3 and a molecular weight of 425.38 g/mol. Its IUPAC name is 2-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanamine.

Molecular Properties

Compound Name2-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanamine
PubChem CID137371328
Molecular FormulaC20H19F4N3O3
Molecular Weight425.38 g/mol
Exact Mass425.14
IUPAC Name2-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanamine
SMILESNCCOCc1ccc(-c2noc(-c3ccc(OCCF)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C20H19F4N3O3/c21-7-9-29-17-6-5-15(11-16(17)20(22,23)24)19-26-18(27-30-19)14-3-1-13(2-4-14)12-28-10-8-25/h1-6,11H,7-10,12,25H2
InChIKeyVFOAQWMOOIYZAA-UHFFFAOYSA-N
XLogP4.25
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanamine?
The IUPAC name of 2-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanamine (CID 137371328) is 2-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanamine.
What is the SMILES notation for 2-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanamine?
The canonical SMILES for 2-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanamine is NCCOCc1ccc(-c2noc(-c3ccc(OCCF)c(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 2-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanamine?
The InChIKey is VFOAQWMOOIYZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O3/c21-7-9-29-17-6-5-15(11-16(17)20(22,23)24)19-26-18(27-30-19)14-3-1-13(2-4-14)12-28-10-8-25/h1-6,11H,7-10,12,25H2.
What are the key properties of 2-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanamine?
2-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanamine has a molecular weight of 425.38 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanamine is sourced from PubChem (CID 137371328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).