4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline

C21H14F3N3O2 — CID 25254493

IUPAC4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1
InChIInChI=1S/C21H14F3N3O2/c22-21(23,24)15-5-11-18(12-6-15)28-17-9-3-13(4-10-17)19-26-20(29-27-19)14-1-7-16(25)8-2-14/h1-12H,25H2
InChIKeyPCFWOTGLUCILRN-UHFFFAOYSA-N
MW397.36 g/mol
LogP5.80
Rot. Bonds4

About 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline

4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 25254493) has the molecular formula C21H14F3N3O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID25254493
Molecular FormulaC21H14F3N3O2
Molecular Weight397.36 g/mol
Exact Mass397.10
IUPAC Name4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1
InChIInChI=1S/C21H14F3N3O2/c22-21(23,24)15-5-11-18(12-6-15)28-17-9-3-13(4-10-17)19-26-20(29-27-19)14-1-7-16(25)8-2-14/h1-12H,25H2
InChIKeyPCFWOTGLUCILRN-UHFFFAOYSA-N
XLogP5.80
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.36
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline (CID 25254493) is 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1.
What is the InChIKey of 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is PCFWOTGLUCILRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2/c22-21(23,24)15-5-11-18(12-6-15)28-17-9-3-13(4-10-17)19-26-20(29-27-19)14-1-7-16(25)8-2-14/h1-12H,25H2.
What are the key properties of 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline?
4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 397.36 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 25254493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).