3-(difluoromethylsulfonyl)-4-methylaniline

C8H9F2NO2S — CID 81191126

IUPAC3-(difluoromethylsulfonyl)-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)C(F)F
InChIInChI=1S/C8H9F2NO2S/c1-5-2-3-6(11)4-7(5)14(12,13)8(9)10/h2-4,8H,11H2,1H3
InChIKeyQLQCREQNLKVWJI-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.57
Rot. Bonds2

About 3-(difluoromethylsulfonyl)-4-methylaniline

3-(difluoromethylsulfonyl)-4-methylaniline (PubChem CID 81191126) has the molecular formula C8H9F2NO2S and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-(difluoromethylsulfonyl)-4-methylaniline.

Molecular Properties

Compound Name3-(difluoromethylsulfonyl)-4-methylaniline
PubChem CID81191126
Molecular FormulaC8H9F2NO2S
Molecular Weight221.23 g/mol
Exact Mass221.03
IUPAC Name3-(difluoromethylsulfonyl)-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)C(F)F
InChIInChI=1S/C8H9F2NO2S/c1-5-2-3-6(11)4-7(5)14(12,13)8(9)10/h2-4,8H,11H2,1H3
InChIKeyQLQCREQNLKVWJI-UHFFFAOYSA-N
XLogP1.57
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.57
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

2-(difluoromethylsulfonyl)-1,4-dimethylbenzene
CID 4163708
3-butan-2-ylsulfonyl-4-methylaniline
CID 81191209
2-(5-amino-2-methylphenyl)sulfonylbutanenitrile
CID 81190446
chloro 5-amino-2-methylbenzenesulfonate
CID 151192260
5-amino-N-(1-hydroxyethyl)-2-methylbenzenesulfonamide
CID 66751883
4-methyl-3-propylsulfonylaniline
CID 62589386
5-amino-N,2-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60892303
5-amino-N-(4-aminophenyl)-2-methylbenzenesulfonamide
CID 57346246
5-amino-N,N-diethyl-2-methylbenzenesulfonamide
CID 3643281
4-(difluoromethylsulfonyl)aniline
CID 825467
5-amino-N,2-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43271671
2-(5-amino-2-methylphenyl)sulfonyl-N-(2-methoxyethyl)propanamide
CID 81190278

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfonyl)-4-methylaniline?
The IUPAC name of 3-(difluoromethylsulfonyl)-4-methylaniline (CID 81191126) is 3-(difluoromethylsulfonyl)-4-methylaniline.
What is the SMILES notation for 3-(difluoromethylsulfonyl)-4-methylaniline?
The canonical SMILES for 3-(difluoromethylsulfonyl)-4-methylaniline is Cc1ccc(N)cc1S(=O)(=O)C(F)F.
What is the InChIKey of 3-(difluoromethylsulfonyl)-4-methylaniline?
The InChIKey is QLQCREQNLKVWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO2S/c1-5-2-3-6(11)4-7(5)14(12,13)8(9)10/h2-4,8H,11H2,1H3.
What are the key properties of 3-(difluoromethylsulfonyl)-4-methylaniline?
3-(difluoromethylsulfonyl)-4-methylaniline has a molecular weight of 221.23 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfonyl)-4-methylaniline is sourced from PubChem (CID 81191126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).