2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline

C15H11ClFN3O — CID 81498941

IUPAC2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
SMILESNc1c(F)cccc1-c1nc(Cc2ccc(Cl)cc2)no1
InChIInChI=1S/C15H11ClFN3O/c16-10-6-4-9(5-7-10)8-13-19-15(21-20-13)11-2-1-3-12(17)14(11)18/h1-7H,8,18H2
InChIKeyHJHJNRFPJGTFQR-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.70
Rot. Bonds3

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

2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline (PubChem CID 81498941) has the molecular formula C15H11ClFN3O and a molecular weight of 303.72 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
PubChem CID81498941
Molecular FormulaC15H11ClFN3O
Molecular Weight303.72 g/mol
Exact Mass303.06
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
SMILESNc1c(F)cccc1-c1nc(Cc2ccc(Cl)cc2)no1
InChIInChI=1S/C15H11ClFN3O/c16-10-6-4-9(5-7-10)8-13-19-15(21-20-13)11-2-1-3-12(17)14(11)18/h1-7H,8,18H2
InChIKeyHJHJNRFPJGTFQR-UHFFFAOYSA-N
XLogP3.70
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.70
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

5-(4-Chlorophenyl)-3-cyclohexyl-1,2,4-oxadiazole
CID 741929
3-(4-Chlorophenyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 2803952
5-(4-Chlorophenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 745721
3-Benzyl-5-(4-chlorophenyl)-1,2,4-oxadiazole
CID 747211
5-(4-Chlorophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 803886
3-(2-Chlorobenzyl)-5-(4-chlorophenyl)-1,2,4-oxadiazole
CID 874773
5-(4-Chloro-2-nitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 891545
5-(4-Chloro-2-nitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 891547
3-(4-Chlorophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole
CID 892356
2-(3-Phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 577836
3-(4-Chlorobenzyl)-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 883703
5-Chloro-2-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 29274687

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline (CID 81498941) is 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline is Nc1c(F)cccc1-c1nc(Cc2ccc(Cl)cc2)no1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline?
The InChIKey is HJHJNRFPJGTFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O/c16-10-6-4-9(5-7-10)8-13-19-15(21-20-13)11-2-1-3-12(17)14(11)18/h1-7H,8,18H2.
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline?
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline has a molecular weight of 303.72 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline is sourced from PubChem (CID 81498941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).