2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline

C16H14FN3O — CID 60930451

IUPAC2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline
SMILESCc1cc(-c2noc(-c3cccc(C)c3N)n2)ccc1F
InChIInChI=1S/C16H14FN3O/c1-9-4-3-5-12(14(9)18)16-19-15(20-21-16)11-6-7-13(17)10(2)8-11/h3-8H,18H2,1-2H3
InChIKeySSRNRQFVXCNPCP-UHFFFAOYSA-N
MW283.31 g/mol
LogP3.74
Rot. Bonds2

About 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline

2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline (PubChem CID 60930451) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline.

Molecular Properties

Compound Name2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline
PubChem CID60930451
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline
SMILESCc1cc(-c2noc(-c3cccc(C)c3N)n2)ccc1F
InChIInChI=1S/C16H14FN3O/c1-9-4-3-5-12(14(9)18)16-19-15(20-21-16)11-6-7-13(17)10(2)8-11/h3-8H,18H2,1-2H3
InChIKeySSRNRQFVXCNPCP-UHFFFAOYSA-N
XLogP3.74
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline
CID 43514855
2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
CID 81497947
4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 80717873
2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline
CID 62945325
5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-2-amine
CID 60929614
1-[2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]piperidin-4-amine
CID 166360940
3-(4-fluorophenyl)-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 817382
3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 42281998
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82616661
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 82810045
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 28534056
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 43514837

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline?
The IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline (CID 60930451) is 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline.
What is the SMILES notation for 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline?
The canonical SMILES for 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline is Cc1cc(-c2noc(-c3cccc(C)c3N)n2)ccc1F.
What is the InChIKey of 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline?
The InChIKey is SSRNRQFVXCNPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c1-9-4-3-5-12(14(9)18)16-19-15(20-21-16)11-6-7-13(17)10(2)8-11/h3-8H,18H2,1-2H3.
What are the key properties of 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline?
2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline has a molecular weight of 283.31 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline is sourced from PubChem (CID 60930451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).