4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline

C14H9F2N3O — CID 97057819

IUPAC4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(-c3c(F)cccc3F)no2)cc1
InChIInChI=1S/C14H9F2N3O/c15-10-2-1-3-11(16)12(10)13-18-14(20-19-13)8-4-6-9(17)7-5-8/h1-7H,17H2
InChIKeyNQXLLKXXRYMGSE-UHFFFAOYSA-N
MW273.24 g/mol
LogP3.26
Rot. Bonds2

About 4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline

4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 97057819) has the molecular formula C14H9F2N3O and a molecular weight of 273.24 g/mol. Its IUPAC name is 4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID97057819
Molecular FormulaC14H9F2N3O
Molecular Weight273.24 g/mol
Exact Mass273.07
IUPAC Name4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(-c3c(F)cccc3F)no2)cc1
InChIInChI=1S/C14H9F2N3O/c15-10-2-1-3-11(16)12(10)13-18-14(20-19-13)8-4-6-9(17)7-5-8/h1-7H,17H2
InChIKeyNQXLLKXXRYMGSE-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-(2,6-difluorophenyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 3620161
5-(3-bromophenyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 7354772
4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 80717873
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 82788339
2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 177381757
4-[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine
CID 686448
3-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 97058186
4-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 23008191
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 28534056
4-[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525094
4-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 62510834
4-(4-fluoro-1,3-benzoxazol-2-yl)aniline
CID 163367399

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 97057819) is 4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(-c2nc(-c3c(F)cccc3F)no2)cc1.
What is the InChIKey of 4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is NQXLLKXXRYMGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3O/c15-10-2-1-3-11(16)12(10)13-18-14(20-19-13)8-4-6-9(17)7-5-8/h1-7H,17H2.
What are the key properties of 4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-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 4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 97057819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).