4-fluoro-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline

C14H9F2N3O — CID 62716460

IUPAC4-fluoro-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(F)cc1-c1nc(-c2ccccc2F)no1
InChIInChI=1S/C14H9F2N3O/c15-8-5-6-12(17)10(7-8)14-18-13(19-20-14)9-3-1-2-4-11(9)16/h1-7H,17H2
InChIKeyXYTNHVVPZHPYAO-UHFFFAOYSA-N
MW273.24 g/mol
LogP3.26
Rot. Bonds2

About 4-fluoro-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline

4-fluoro-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 62716460) has the molecular formula C14H9F2N3O and a molecular weight of 273.24 g/mol. Its IUPAC name is 4-fluoro-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID62716460
Molecular FormulaC14H9F2N3O
Molecular Weight273.24 g/mol
Exact Mass273.07
IUPAC Name4-fluoro-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(F)cc1-c1nc(-c2ccccc2F)no1
InChIInChI=1S/C14H9F2N3O/c15-8-5-6-12(17)10(7-8)14-18-13(19-20-14)9-3-1-2-4-11(9)16/h1-7H,17H2
InChIKeyXYTNHVVPZHPYAO-UHFFFAOYSA-N
XLogP3.26
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 53.26
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-fluoro-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-fluoro-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 62716460) is 4-fluoro-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-fluoro-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-fluoro-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(F)cc1-c1nc(-c2ccccc2F)no1.
What is the InChIKey of 4-fluoro-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is XYTNHVVPZHPYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3O/c15-8-5-6-12(17)10(7-8)14-18-13(19-20-14)9-3-1-2-4-11(9)16/h1-7H,17H2.
What are the key properties of 4-fluoro-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
4-fluoro-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 273.24 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 62716460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).