3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline

C12H10F2N2OS — CID 61369616

IUPAC3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline
SMILESNc1cc(F)c(S(=O)Cc2cccnc2)c(F)c1
InChIInChI=1S/C12H10F2N2OS/c13-10-4-9(15)5-11(14)12(10)18(17)7-8-2-1-3-16-6-8/h1-6H,7,15H2
InChIKeyMSUCJDNKKRZRDZ-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.25
Rot. Bonds3

About 3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline

3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline (PubChem CID 61369616) has the molecular formula C12H10F2N2OS and a molecular weight of 268.29 g/mol. Its IUPAC name is 3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline
PubChem CID61369616
Molecular FormulaC12H10F2N2OS
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline
SMILESNc1cc(F)c(S(=O)Cc2cccnc2)c(F)c1
InChIInChI=1S/C12H10F2N2OS/c13-10-4-9(15)5-11(14)12(10)18(17)7-8-2-1-3-16-6-8/h1-6H,7,15H2
InChIKeyMSUCJDNKKRZRDZ-UHFFFAOYSA-N
XLogP2.25
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 114933054
4-(pyridin-3-ylmethylsulfinyl)pyridin-3-amine
CID 62111987
2-(pyridin-3-ylmethylsulfinyl)pyridin-3-amine
CID 61369062
4-fluoro-3-(pyridin-3-ylmethylsulfinyl)benzoic acid
CID 80558243
5-bromo-2-(pyridin-3-ylmethylsulfinyl)aniline
CID 81184377
4-amino-2,6-difluoro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 60984178
4-[(1-ethylpyrazol-4-yl)methylsulfinyl]-3,5-difluoroaniline
CID 55040342
pyridin-3-ylmethanesulfinyl chloride
CID 143860188
4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3,5-difluoroaniline
CID 104808603
4,5-difluoro-2-(pyridin-3-ylmethyl)aniline
CID 90291449
4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 102619654
5-fluoro-3-N-(pyridin-3-ylmethyl)benzene-1,3-diamine
CID 60876890

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline?
The IUPAC name of 3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline (CID 61369616) is 3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline.
What is the SMILES notation for 3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline?
The canonical SMILES for 3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline is Nc1cc(F)c(S(=O)Cc2cccnc2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline?
The InChIKey is MSUCJDNKKRZRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2OS/c13-10-4-9(15)5-11(14)12(10)18(17)7-8-2-1-3-16-6-8/h1-6H,7,15H2.
What are the key properties of 3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline?
3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline has a molecular weight of 268.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(pyridin-3-ylmethylsulfinyl)aniline is sourced from PubChem (CID 61369616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).