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

C13H13F2N3OS — CID 80621095

IUPAC4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(F)c(F)cc1-c1nc(C2CCCCS2)no1
InChIInChI=1S/C13H13F2N3OS/c14-8-5-7(10(16)6-9(8)15)13-17-12(18-19-13)11-3-1-2-4-20-11/h5-6,11H,1-4,16H2
InChIKeyRRPRHNYCSAOQJD-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.56
Rot. Bonds2

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

4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 80621095) has the molecular formula C13H13F2N3OS and a molecular weight of 297.33 g/mol. Its IUPAC name is 4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID80621095
Molecular FormulaC13H13F2N3OS
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(F)c(F)cc1-c1nc(C2CCCCS2)no1
InChIInChI=1S/C13H13F2N3OS/c14-8-5-7(10(16)6-9(8)15)13-17-12(18-19-13)11-3-1-2-4-20-11/h5-6,11H,1-4,16H2
InChIKeyRRPRHNYCSAOQJD-UHFFFAOYSA-N
XLogP3.56
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 80621095) is 4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cc(F)c(F)cc1-c1nc(C2CCCCS2)no1.
What is the InChIKey of 4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is RRPRHNYCSAOQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3OS/c14-8-5-7(10(16)6-9(8)15)13-17-12(18-19-13)11-3-1-2-4-20-11/h5-6,11H,1-4,16H2.
What are the key properties of 4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 297.33 g/mol, XLogP of 3.56, 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-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 80621095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).