2-chloro-5-(trifluoromethylsulfonyl)aniline;ethane

C9H11ClF3NO2S — CID 143086090

IUPAC2-chloro-5-(trifluoromethylsulfonyl)aniline;ethane
SMILESCC.Nc1cc(S(=O)(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C7H5ClF3NO2S.C2H6/c8-5-2-1-4(3-6(5)12)15(13,14)7(9,10)11;1-2/h1-3H,12H2;1-2H3
InChIKeyPZBJGSYAQSYSHM-UHFFFAOYSA-N
MW289.71 g/mol
LogP3.24
Rot. Bonds1

About 2-chloro-5-(trifluoromethylsulfonyl)aniline;ethane

2-chloro-5-(trifluoromethylsulfonyl)aniline;ethane (PubChem CID 143086090) has the molecular formula C9H11ClF3NO2S and a molecular weight of 289.71 g/mol. Its IUPAC name is 2-chloro-5-(trifluoromethylsulfonyl)aniline;ethane.

Molecular Properties

Compound Name2-chloro-5-(trifluoromethylsulfonyl)aniline;ethane
PubChem CID143086090
Molecular FormulaC9H11ClF3NO2S
Molecular Weight289.71 g/mol
Exact Mass289.02
IUPAC Name2-chloro-5-(trifluoromethylsulfonyl)aniline;ethane
SMILESCC.Nc1cc(S(=O)(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C7H5ClF3NO2S.C2H6/c8-5-2-1-4(3-6(5)12)15(13,14)7(9,10)11;1-2/h1-3H,12H2;1-2H3
InChIKeyPZBJGSYAQSYSHM-UHFFFAOYSA-N
XLogP3.24
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.71
LogP ≤ 53.24
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

1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene
CID 3496072
2-chloro-5-(difluoromethylsulfonyl)aniline
CID 825468
3-amino-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 62058073
1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine
CID 703518
2-chloro-5-(1-chloroethylsulfonyl)aniline
CID 22411872
3-amino-4-chloro-N-(2,2-difluoroethyl)benzenesulfonamide
CID 115405354
3-amino-4-chloro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 43345894
3-amino-4-chloro-N-(2,4,6-trichlorophenyl)benzenesulfonamide
CID 28992287
2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608491
3-[(3-amino-4-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274921
1,2-difluoro-4-(trifluoromethylsulfonyl)benzene
CID 97109516
2-chloro-1-isocyanato-4-(trifluoromethylsulfonyl)benzene
CID 57432728

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(trifluoromethylsulfonyl)aniline;ethane?
The IUPAC name of 2-chloro-5-(trifluoromethylsulfonyl)aniline;ethane (CID 143086090) is 2-chloro-5-(trifluoromethylsulfonyl)aniline;ethane.
What is the SMILES notation for 2-chloro-5-(trifluoromethylsulfonyl)aniline;ethane?
The canonical SMILES for 2-chloro-5-(trifluoromethylsulfonyl)aniline;ethane is CC.Nc1cc(S(=O)(=O)C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-5-(trifluoromethylsulfonyl)aniline;ethane?
The InChIKey is PZBJGSYAQSYSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3NO2S.C2H6/c8-5-2-1-4(3-6(5)12)15(13,14)7(9,10)11;1-2/h1-3H,12H2;1-2H3.
What are the key properties of 2-chloro-5-(trifluoromethylsulfonyl)aniline;ethane?
2-chloro-5-(trifluoromethylsulfonyl)aniline;ethane has a molecular weight of 289.71 g/mol, XLogP of 3.24, 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;ethane is sourced from PubChem (CID 143086090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).