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

C13H13F2N3OS2 — CID 115385162

IUPAC4,5-difluoro-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC1SCCSC1c1noc(-c2cc(F)c(F)cc2N)n1
InChIInChI=1S/C13H13F2N3OS2/c1-6-11(21-3-2-20-6)12-17-13(19-18-12)7-4-8(14)9(15)5-10(7)16/h4-6,11H,2-3,16H2,1H3
InChIKeySQQKDYKWBNLCBE-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.51
Rot. Bonds2

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

4,5-difluoro-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 115385162) has the molecular formula C13H13F2N3OS2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4,5-difluoro-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4,5-difluoro-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID115385162
Molecular FormulaC13H13F2N3OS2
Molecular Weight329.40 g/mol
Exact Mass329.05
IUPAC Name4,5-difluoro-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC1SCCSC1c1noc(-c2cc(F)c(F)cc2N)n1
InChIInChI=1S/C13H13F2N3OS2/c1-6-11(21-3-2-20-6)12-17-13(19-18-12)7-4-8(14)9(15)5-10(7)16/h4-6,11H,2-3,16H2,1H3
InChIKeySQQKDYKWBNLCBE-UHFFFAOYSA-N
XLogP3.51
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 113299107
4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621095
4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 115385116
3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928474
4-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136935066
4,5-difluoro-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 65329043
5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706880
2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 79971455
4-fluoro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65421875
4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702940
4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
CID 115385301
3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 115385359

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4,5-difluoro-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 115385162) is 4,5-difluoro-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4,5-difluoro-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4,5-difluoro-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline is CC1SCCSC1c1noc(-c2cc(F)c(F)cc2N)n1.
What is the InChIKey of 4,5-difluoro-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is SQQKDYKWBNLCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3OS2/c1-6-11(21-3-2-20-6)12-17-13(19-18-12)7-4-8(14)9(15)5-10(7)16/h4-6,11H,2-3,16H2,1H3.
What are the key properties of 4,5-difluoro-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
4,5-difluoro-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 329.40 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 115385162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).