2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-methylaniline

C16H14FN3O — CID 43329987

IUPAC2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-methylaniline
SMILESCc1cccc(-c2nc(Cc3ccc(F)cc3)no2)c1N
InChIInChI=1S/C16H14FN3O/c1-10-3-2-4-13(15(10)18)16-19-14(20-21-16)9-11-5-7-12(17)8-6-11/h2-8H,9,18H2,1H3
InChIKeyJAKNJJFMWOSBNA-UHFFFAOYSA-N
MW283.31 g/mol
LogP3.36
Rot. Bonds3

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

2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-methylaniline (PubChem CID 43329987) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-methylaniline.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-methylaniline
PubChem CID43329987
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-methylaniline
SMILESCc1cccc(-c2nc(Cc3ccc(F)cc3)no2)c1N
InChIInChI=1S/C16H14FN3O/c1-10-3-2-4-13(15(10)18)16-19-14(20-21-16)9-11-5-7-12(17)8-6-11/h2-8H,9,18H2,1H3
InChIKeyJAKNJJFMWOSBNA-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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Related Compounds

2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62329723
2-methyl-6-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62694720
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
CID 81498941
4-[[5-(2-amino-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 81498942
4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylphenol
CID 136751036
2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62947735
3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152232
2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65134258
2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline
CID 43514855
2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline
CID 62945325
4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
CID 99988179
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152172

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-methylaniline?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-methylaniline (CID 43329987) is 2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-methylaniline.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-methylaniline?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-methylaniline is Cc1cccc(-c2nc(Cc3ccc(F)cc3)no2)c1N.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-methylaniline?
The InChIKey is JAKNJJFMWOSBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c1-10-3-2-4-13(15(10)18)16-19-14(20-21-16)9-11-5-7-12(17)8-6-11/h2-8H,9,18H2,1H3.
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-methylaniline?
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-methylaniline 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-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-methylaniline is sourced from PubChem (CID 43329987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).