3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline

C8H7ClF3NO2S — CID 81182114

IUPAC3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline
SMILESNc1cccc(Cl)c1S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C8H7ClF3NO2S/c9-5-2-1-3-6(13)7(5)16(14,15)4-8(10,11)12/h1-3H,4,13H2
InChIKeyRMMUYYXXDUSHPH-UHFFFAOYSA-N
MW273.66 g/mol
LogP2.26
Rot. Bonds2

About 3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline

3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline (PubChem CID 81182114) has the molecular formula C8H7ClF3NO2S and a molecular weight of 273.66 g/mol. Its IUPAC name is 3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline
PubChem CID81182114
Molecular FormulaC8H7ClF3NO2S
Molecular Weight273.66 g/mol
Exact Mass272.98
IUPAC Name3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline
SMILESNc1cccc(Cl)c1S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C8H7ClF3NO2S/c9-5-2-1-3-6(13)7(5)16(14,15)4-8(10,11)12/h1-3H,4,13H2
InChIKeyRMMUYYXXDUSHPH-UHFFFAOYSA-N
XLogP2.26
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.66
LogP ≤ 52.26
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 3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline?
The IUPAC name of 3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline (CID 81182114) is 3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline.
What is the SMILES notation for 3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline?
The canonical SMILES for 3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline is Nc1cccc(Cl)c1S(=O)(=O)CC(F)(F)F.
What is the InChIKey of 3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline?
The InChIKey is RMMUYYXXDUSHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO2S/c9-5-2-1-3-6(13)7(5)16(14,15)4-8(10,11)12/h1-3H,4,13H2.
What are the key properties of 3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline?
3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline has a molecular weight of 273.66 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline is sourced from PubChem (CID 81182114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).