4-chloro-2-(trifluoromethylsulfonyl)aniline

C7H5ClF3NO2S — CID 81181317

IUPAC4-chloro-2-(trifluoromethylsulfonyl)aniline
SMILESNc1ccc(Cl)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H5ClF3NO2S/c8-4-1-2-5(12)6(3-4)15(13,14)7(9,10)11/h1-3H,12H2
InChIKeyOQQSYYMLXOAGPD-UHFFFAOYSA-N
MW259.64 g/mol
LogP2.22
Rot. Bonds1

About 4-chloro-2-(trifluoromethylsulfonyl)aniline

4-chloro-2-(trifluoromethylsulfonyl)aniline (PubChem CID 81181317) has the molecular formula C7H5ClF3NO2S and a molecular weight of 259.64 g/mol. Its IUPAC name is 4-chloro-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(trifluoromethylsulfonyl)aniline
PubChem CID81181317
Molecular FormulaC7H5ClF3NO2S
Molecular Weight259.64 g/mol
Exact Mass258.97
IUPAC Name4-chloro-2-(trifluoromethylsulfonyl)aniline
SMILESNc1ccc(Cl)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H5ClF3NO2S/c8-4-1-2-5(12)6(3-4)15(13,14)7(9,10)11/h1-3H,12H2
InChIKeyOQQSYYMLXOAGPD-UHFFFAOYSA-N
XLogP2.22
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.64
LogP ≤ 52.22
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 4-chloro-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 4-chloro-2-(trifluoromethylsulfonyl)aniline (CID 81181317) is 4-chloro-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 4-chloro-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 4-chloro-2-(trifluoromethylsulfonyl)aniline is Nc1ccc(Cl)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-chloro-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is OQQSYYMLXOAGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3NO2S/c8-4-1-2-5(12)6(3-4)15(13,14)7(9,10)11/h1-3H,12H2.
What are the key properties of 4-chloro-2-(trifluoromethylsulfonyl)aniline?
4-chloro-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 259.64 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 81181317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).