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

C21H14F3N3O — CID 59863067

IUPAC4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline
SMILESNc1ccc(-c2nnc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C21H14F3N3O/c22-21(23,24)18-12-15(8-11-17(18)13-4-2-1-3-5-13)20-27-26-19(28-20)14-6-9-16(25)10-7-14/h1-12H,25H2
InChIKeyWRZJPQXPRDEQNQ-UHFFFAOYSA-N
MW381.36 g/mol
LogP5.67
Rot. Bonds3

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

4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline (PubChem CID 59863067) has the molecular formula C21H14F3N3O and a molecular weight of 381.36 g/mol. Its IUPAC name is 4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline.

Molecular Properties

Compound Name4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline
PubChem CID59863067
Molecular FormulaC21H14F3N3O
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline
SMILESNc1ccc(-c2nnc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C21H14F3N3O/c22-21(23,24)18-12-15(8-11-17(18)13-4-2-1-3-5-13)20-27-26-19(28-20)14-6-9-16(25)10-7-14/h1-12H,25H2
InChIKeyWRZJPQXPRDEQNQ-UHFFFAOYSA-N
XLogP5.67
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.36
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline?
The IUPAC name of 4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline (CID 59863067) is 4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline.
What is the SMILES notation for 4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline?
The canonical SMILES for 4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline is Nc1ccc(-c2nnc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)o2)cc1.
What is the InChIKey of 4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline?
The InChIKey is WRZJPQXPRDEQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O/c22-21(23,24)18-12-15(8-11-17(18)13-4-2-1-3-5-13)20-27-26-19(28-20)14-6-9-16(25)10-7-14/h1-12H,25H2.
What are the key properties of 4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline?
4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline has a molecular weight of 381.36 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline is sourced from PubChem (CID 59863067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).