2-chloro-5-(trifluoromethylsulfonyl)aniline

C7H5ClF3NO2S — CID 2063296

IUPAC2-chloro-5-(trifluoromethylsulfonyl)aniline
SMILESNc1cc(S(=O)(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C7H5ClF3NO2S/c8-5-2-1-4(3-6(5)12)15(13,14)7(9,10)11/h1-3H,12H2
InChIKeyLFJIQKFDVYCHCK-UHFFFAOYSA-N
MW259.64 g/mol
LogP2.22
Rot. Bonds1

About 2-chloro-5-(trifluoromethylsulfonyl)aniline

2-chloro-5-(trifluoromethylsulfonyl)aniline (PubChem CID 2063296) has the molecular formula C7H5ClF3NO2S and a molecular weight of 259.64 g/mol. Its IUPAC name is 2-chloro-5-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name2-chloro-5-(trifluoromethylsulfonyl)aniline
PubChem CID2063296
Molecular FormulaC7H5ClF3NO2S
Molecular Weight259.64 g/mol
Exact Mass258.97
IUPAC Name2-chloro-5-(trifluoromethylsulfonyl)aniline
SMILESNc1cc(S(=O)(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C7H5ClF3NO2S/c8-5-2-1-4(3-6(5)12)15(13,14)7(9,10)11/h1-3H,12H2
InChIKeyLFJIQKFDVYCHCK-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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Related Compounds

Benzenamine, 2-chloro-4-(methylsulfonyl)-
CID 25801
4-Chlorometanilic acid
CID 66817
1-Chloro-2-nitro-4-trifluoromethanesulfonylbenzene
CID 1547956
2-Chloro-5-methanesulfonylaniline
CID 1811085
3-((Trifluoromethyl)sulfonyl)aniline
CID 2735943
3-Amino-4-chlorobenzenesulphonamide
CID 95794
3-Amino-4-chlorobenzenesulphonyl fluoride
CID 97383
1-Chloro-4-difluoromethanesulfonyl-2-nitrobenzene
CID 296306
N-{2-chloro-5-[(trifluoromethyl)sulfonyl]phenyl}acetamide
CID 825464
4-Chloro-3-nitrophenyl 2-chloro-1,1,2-trifluoroethyl sulfone
CID 3667844
2-Chloro-5-[(4-chlorophenyl)sulfonyl]aniline
CID 825479
3-Amino-4-chloro-N-phenylbenzenesulfonamide
CID 2873180

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 2-chloro-5-(trifluoromethylsulfonyl)aniline (CID 2063296) is 2-chloro-5-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 2-chloro-5-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 2-chloro-5-(trifluoromethylsulfonyl)aniline is Nc1cc(S(=O)(=O)C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-5-(trifluoromethylsulfonyl)aniline?
The InChIKey is LFJIQKFDVYCHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3NO2S/c8-5-2-1-4(3-6(5)12)15(13,14)7(9,10)11/h1-3H,12H2.
What are the key properties of 2-chloro-5-(trifluoromethylsulfonyl)aniline?
2-chloro-5-(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 2-chloro-5-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 2063296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).