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

C13H13F2N3O2 — CID 65329043

IUPAC4,5-difluoro-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(F)c(F)cc1-c1nc(C2CCOCC2)no1
InChIInChI=1S/C13H13F2N3O2/c14-9-5-8(11(16)6-10(9)15)13-17-12(18-20-13)7-1-3-19-4-2-7/h5-7H,1-4,16H2
InChIKeyXKMUMPUNVFYXPW-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.49
Rot. Bonds2

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

4,5-difluoro-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65329043) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is 4,5-difluoro-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4,5-difluoro-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65329043
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name4,5-difluoro-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(F)c(F)cc1-c1nc(C2CCOCC2)no1
InChIInChI=1S/C13H13F2N3O2/c14-9-5-8(11(16)6-10(9)15)13-17-12(18-20-13)7-1-3-19-4-2-7/h5-7H,1-4,16H2
InChIKeyXKMUMPUNVFYXPW-UHFFFAOYSA-N
XLogP2.49
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 65329788
4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621095
5-ethyl-3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 65329640
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline
CID 80609851
4,5-difluoro-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115385162
3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)naphthalen-2-amine
CID 60921785
4,5-dimethyl-3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 65329462
N,3-dimethyl-4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 146567941
5-(5-fluoro-2-methylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72916243
3-(oxan-4-yl)-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
CID 91651703
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 113305047
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline
CID 80609645

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4,5-difluoro-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 65329043) is 4,5-difluoro-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4,5-difluoro-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4,5-difluoro-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cc(F)c(F)cc1-c1nc(C2CCOCC2)no1.
What is the InChIKey of 4,5-difluoro-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is XKMUMPUNVFYXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c14-9-5-8(11(16)6-10(9)15)13-17-12(18-20-13)7-1-3-19-4-2-7/h5-7H,1-4,16H2.
What are the key properties of 4,5-difluoro-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
4,5-difluoro-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 281.26 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65329043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).