3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline

C14H9F2N3O — CID 43525304

IUPAC3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1cccc(-c2noc(-c3ccc(F)cc3F)n2)c1
InChIInChI=1S/C14H9F2N3O/c15-9-4-5-11(12(16)7-9)14-18-13(19-20-14)8-2-1-3-10(17)6-8/h1-7H,17H2
InChIKeyHFNDJQBGGQKUPQ-UHFFFAOYSA-N
MW273.24 g/mol
LogP3.26
Rot. Bonds2

About 3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline

3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 43525304) has the molecular formula C14H9F2N3O and a molecular weight of 273.24 g/mol. Its IUPAC name is 3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID43525304
Molecular FormulaC14H9F2N3O
Molecular Weight273.24 g/mol
Exact Mass273.07
IUPAC Name3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1cccc(-c2noc(-c3ccc(F)cc3F)n2)c1
InChIInChI=1S/C14H9F2N3O/c15-9-4-5-11(12(16)7-9)14-18-13(19-20-14)8-2-1-3-10(17)6-8/h1-7H,17H2
InChIKeyHFNDJQBGGQKUPQ-UHFFFAOYSA-N
XLogP3.26
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 53.26
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

3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 42281998
3-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 79755139
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795657
3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795545
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63092079
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 28534056
3-(3-fluorophenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 139220637
5-(4-chloro-2-fluorophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 58559390
2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline
CID 43514855
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525251
4-fluoro-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43514752
5-(2,4-difluorophenyl)-3-(6-pyrazol-1-yl-3-pyridinyl)-1,2,4-oxadiazole
CID 53171732

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline (CID 43525304) is 3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline is Nc1cccc(-c2noc(-c3ccc(F)cc3F)n2)c1.
What is the InChIKey of 3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is HFNDJQBGGQKUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3O/c15-9-4-5-11(12(16)7-9)14-18-13(19-20-14)8-2-1-3-10(17)6-8/h1-7H,17H2.
What are the key properties of 3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline?
3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 273.24 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 43525304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).