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

C14H8F3N3O — CID 79755139

IUPAC3-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1cccc(-c2noc(-c3ccc(F)c(F)c3F)n2)c1
InChIInChI=1S/C14H8F3N3O/c15-10-5-4-9(11(16)12(10)17)14-19-13(20-21-14)7-2-1-3-8(18)6-7/h1-6H,18H2
InChIKeyWHBLQGVXOGPINU-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.40
Rot. Bonds2

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

3-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 79755139) has the molecular formula C14H8F3N3O and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID79755139
Molecular FormulaC14H8F3N3O
Molecular Weight291.23 g/mol
Exact Mass291.06
IUPAC Name3-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1cccc(-c2noc(-c3ccc(F)c(F)c3F)n2)c1
InChIInChI=1S/C14H8F3N3O/c15-10-5-4-9(11(16)12(10)17)14-19-13(20-21-14)7-2-1-3-8(18)6-7/h1-6H,18H2
InChIKeyWHBLQGVXOGPINU-UHFFFAOYSA-N
XLogP3.40
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525304
3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 42281998
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
2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
CID 81497947
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525251
3-[5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525333
4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 80717873
3-[5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 80979825
5-(4-chloro-2-fluorophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 58559390
2-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 62661065
3-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103844013

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 3-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]aniline (CID 79755139) is 3-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 3-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 3-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]aniline is Nc1cccc(-c2noc(-c3ccc(F)c(F)c3F)n2)c1.
What is the InChIKey of 3-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is WHBLQGVXOGPINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O/c15-10-5-4-9(11(16)12(10)17)14-19-13(20-21-14)7-2-1-3-8(18)6-7/h1-6H,18H2.
What are the key properties of 3-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]aniline?
3-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 291.23 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 79755139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).