4,5-difluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline

C15H11F2N3O — CID 62865373

IUPAC4,5-difluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccccc1-c1noc(-c2cc(F)c(F)cc2N)n1
InChIInChI=1S/C15H11F2N3O/c1-8-4-2-3-5-9(8)14-19-15(21-20-14)10-6-11(16)12(17)7-13(10)18/h2-7H,18H2,1H3
InChIKeyUBLAKUMUMVUYGF-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.57
Rot. Bonds2

About 4,5-difluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline

4,5-difluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 62865373) has the molecular formula C15H11F2N3O and a molecular weight of 287.27 g/mol. Its IUPAC name is 4,5-difluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4,5-difluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID62865373
Molecular FormulaC15H11F2N3O
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name4,5-difluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccccc1-c1noc(-c2cc(F)c(F)cc2N)n1
InChIInChI=1S/C15H11F2N3O/c1-8-4-2-3-5-9(8)14-19-15(21-20-14)10-6-11(16)12(17)7-13(10)18/h2-7H,18H2,1H3
InChIKeyUBLAKUMUMVUYGF-UHFFFAOYSA-N
XLogP3.57
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.57
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-difluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4,5-difluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 62865373) is 4,5-difluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4,5-difluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4,5-difluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline is Cc1ccccc1-c1noc(-c2cc(F)c(F)cc2N)n1.
What is the InChIKey of 4,5-difluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is UBLAKUMUMVUYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O/c1-8-4-2-3-5-9(8)14-19-15(21-20-14)10-6-11(16)12(17)7-13(10)18/h2-7H,18H2,1H3.
What are the key properties of 4,5-difluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
4,5-difluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 287.27 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 62865373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).