2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline

C8H6F5NO2S — CID 81176179

IUPAC2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)(=O)C(F)F
InChIInChI=1S/C8H6F5NO2S/c9-7(10)17(15,16)6-2-1-4(3-5(6)14)8(11,12)13/h1-3,7H,14H2
InChIKeyYPAJXZRRTOVCFP-UHFFFAOYSA-N
MW275.20 g/mol
LogP2.28
Rot. Bonds2

About 2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline

2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline (PubChem CID 81176179) has the molecular formula C8H6F5NO2S and a molecular weight of 275.20 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline
PubChem CID81176179
Molecular FormulaC8H6F5NO2S
Molecular Weight275.20 g/mol
Exact Mass275.00
IUPAC Name2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)(=O)C(F)F
InChIInChI=1S/C8H6F5NO2S/c9-7(10)17(15,16)6-2-1-4(3-5(6)14)8(11,12)13/h1-3,7H,14H2
InChIKeyYPAJXZRRTOVCFP-UHFFFAOYSA-N
XLogP2.28
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 52.28
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-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline (CID 81176179) is 2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1S(=O)(=O)C(F)F.
What is the InChIKey of 2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline?
The InChIKey is YPAJXZRRTOVCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F5NO2S/c9-7(10)17(15,16)6-2-1-4(3-5(6)14)8(11,12)13/h1-3,7H,14H2.
What are the key properties of 2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline?
2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline has a molecular weight of 275.20 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 81176179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).