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

C16H14FN3O — CID 81261221

IUPAC3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCc1cc(F)ccc1-c1noc(-c2cc(N)ccc2C)n1
InChIInChI=1S/C16H14FN3O/c1-9-3-5-12(18)8-14(9)16-19-15(20-21-16)13-6-4-11(17)7-10(13)2/h3-8H,18H2,1-2H3
InChIKeyKMLUVRADDXXYQZ-UHFFFAOYSA-N
MW283.31 g/mol
LogP3.74
Rot. Bonds2

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

3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline (PubChem CID 81261221) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
PubChem CID81261221
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCc1cc(F)ccc1-c1noc(-c2cc(N)ccc2C)n1
InChIInChI=1S/C16H14FN3O/c1-9-3-5-12(18)8-14(9)16-19-15(20-21-16)13-6-4-11(17)7-10(13)2/h3-8H,18H2,1-2H3
InChIKeyKMLUVRADDXXYQZ-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-Phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 666146
4-[3-(4-Iodophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 44560733
Azoles
CID 699591
4-(3-Methyl-1,2,4-Oxadiazol-5-Yl)Aniline
CID 12676680
5-(3-Nitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 700579
5-(2-Fluorophenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 2238983
Ethyl 3-({3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}amino)benzoate
CID 3242960
N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]acetamide
CID 4896210
2-(3-Phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 577836
3-(3-Phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 577837
N-methyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 16016247
2-methyl-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 16016616

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The IUPAC name of 3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline (CID 81261221) is 3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline.
What is the SMILES notation for 3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The canonical SMILES for 3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline is Cc1cc(F)ccc1-c1noc(-c2cc(N)ccc2C)n1.
What is the InChIKey of 3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The InChIKey is KMLUVRADDXXYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c1-9-3-5-12(18)8-14(9)16-19-15(20-21-16)13-6-4-11(17)7-10(13)2/h3-8H,18H2,1-2H3.
What are the key properties of 3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-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 3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline is sourced from PubChem (CID 81261221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).