4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,5-difluoroaniline

C11H11F2N3OS — CID 114217301

IUPAC4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,5-difluoroaniline
SMILESCCSCc1noc(-c2c(F)cc(N)cc2F)n1
InChIInChI=1S/C11H11F2N3OS/c1-2-18-5-9-15-11(17-16-9)10-7(12)3-6(14)4-8(10)13/h3-4H,2,5,14H2,1H3
InChIKeyOFPXWDACCMZGPY-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.85
Rot. Bonds4

About 4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,5-difluoroaniline

4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,5-difluoroaniline (PubChem CID 114217301) has the molecular formula C11H11F2N3OS and a molecular weight of 271.29 g/mol. Its IUPAC name is 4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,5-difluoroaniline.

Molecular Properties

Compound Name4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,5-difluoroaniline
PubChem CID114217301
Molecular FormulaC11H11F2N3OS
Molecular Weight271.29 g/mol
Exact Mass271.06
IUPAC Name4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,5-difluoroaniline
SMILESCCSCc1noc(-c2c(F)cc(N)cc2F)n1
InChIInChI=1S/C11H11F2N3OS/c1-2-18-5-9-15-11(17-16-9)10-7(12)3-6(14)4-8(10)13/h3-4H,2,5,14H2,1H3
InChIKeyOFPXWDACCMZGPY-UHFFFAOYSA-N
XLogP2.85
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.85
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

2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol
CID 136964407
5-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 65131006
4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65131124
2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-3-amine
CID 65130994
5-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
CID 65131001
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrazol-5-amine
CID 65130936
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795460
5-chloro-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole
CID 65127613
1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 65100845
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 106525431
(1S)-1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104881157
4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104503178

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,5-difluoroaniline?
The IUPAC name of 4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,5-difluoroaniline (CID 114217301) is 4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,5-difluoroaniline.
What is the SMILES notation for 4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,5-difluoroaniline?
The canonical SMILES for 4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,5-difluoroaniline is CCSCc1noc(-c2c(F)cc(N)cc2F)n1.
What is the InChIKey of 4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,5-difluoroaniline?
The InChIKey is OFPXWDACCMZGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3OS/c1-2-18-5-9-15-11(17-16-9)10-7(12)3-6(14)4-8(10)13/h3-4H,2,5,14H2,1H3.
What are the key properties of 4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,5-difluoroaniline?
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,5-difluoroaniline has a molecular weight of 271.29 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,5-difluoroaniline is sourced from PubChem (CID 114217301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).