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

C16H14FN3O — CID 62536135

IUPAC2-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCc1ccc(F)cc1-c1noc(Cc2ccccc2N)n1
InChIInChI=1S/C16H14FN3O/c1-10-6-7-12(17)9-13(10)16-19-15(21-20-16)8-11-4-2-3-5-14(11)18/h2-7,9H,8,18H2,1H3
InChIKeyAQEINGZGIAPPCN-UHFFFAOYSA-N
MW283.31 g/mol
LogP3.36
Rot. Bonds3

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

2-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 62536135) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name2-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID62536135
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name2-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCc1ccc(F)cc1-c1noc(Cc2ccccc2N)n1
InChIInChI=1S/C16H14FN3O/c1-10-6-7-12(17)9-13(10)16-19-15(21-20-16)8-11-4-2-3-5-14(11)18/h2-7,9H,8,18H2,1H3
InChIKeyAQEINGZGIAPPCN-UHFFFAOYSA-N
XLogP3.36
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 53.36
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 2-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 2-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 62536135) is 2-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 2-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 2-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is Cc1ccc(F)cc1-c1noc(Cc2ccccc2N)n1.
What is the InChIKey of 2-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is AQEINGZGIAPPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c1-10-6-7-12(17)9-13(10)16-19-15(21-20-16)8-11-4-2-3-5-14(11)18/h2-7,9H,8,18H2,1H3.
What are the key properties of 2-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
2-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 283.31 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 62536135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).