2-[(2,3-difluorophenyl)methylsulfonyl]aniline

C13H11F2NO2S — CID 61366847

IUPAC2-[(2,3-difluorophenyl)methylsulfonyl]aniline
SMILESNc1ccccc1S(=O)(=O)Cc1cccc(F)c1F
InChIInChI=1S/C13H11F2NO2S/c14-10-5-3-4-9(13(10)15)8-19(17,18)12-7-2-1-6-11(12)16/h1-7H,8,16H2
InChIKeyLQUSDYNSLVFSHG-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.52
Rot. Bonds3

About 2-[(2,3-difluorophenyl)methylsulfonyl]aniline

2-[(2,3-difluorophenyl)methylsulfonyl]aniline (PubChem CID 61366847) has the molecular formula C13H11F2NO2S and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfonyl]aniline
PubChem CID61366847
Molecular FormulaC13H11F2NO2S
Molecular Weight283.30 g/mol
Exact Mass283.05
IUPAC Name2-[(2,3-difluorophenyl)methylsulfonyl]aniline
SMILESNc1ccccc1S(=O)(=O)Cc1cccc(F)c1F
InChIInChI=1S/C13H11F2NO2S/c14-10-5-3-4-9(13(10)15)8-19(17,18)12-7-2-1-6-11(12)16/h1-7H,8,16H2
InChIKeyLQUSDYNSLVFSHG-UHFFFAOYSA-N
XLogP2.52
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfonyl]aniline?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfonyl]aniline (CID 61366847) is 2-[(2,3-difluorophenyl)methylsulfonyl]aniline.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfonyl]aniline?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfonyl]aniline is Nc1ccccc1S(=O)(=O)Cc1cccc(F)c1F.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfonyl]aniline?
The InChIKey is LQUSDYNSLVFSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO2S/c14-10-5-3-4-9(13(10)15)8-19(17,18)12-7-2-1-6-11(12)16/h1-7H,8,16H2.
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfonyl]aniline?
2-[(2,3-difluorophenyl)methylsulfonyl]aniline has a molecular weight of 283.30 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfonyl]aniline is sourced from PubChem (CID 61366847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).