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'}

Analyze 3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 10845921
CID 10845921
CID 2778591
CID 2778591
CID 57378877
CID 57378877
CID 2735747
CID 2735747
CID 640703
CID 640703
CID 5298560
CID 5298560
CID 120138
CID 120138
CID 21197815
CID 21197815
CID 22450210
CID 22450210
CID 24698315
CID 24698315
CID 81181317
CID 81181317
CID 40249918
CID 40249918

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).