4-chloro-2-fluoro-N-(2-methylsulfonylethyl)aniline

C9H11ClFNO2S — CID 60721727

IUPAC4-chloro-2-fluoro-N-(2-methylsulfonylethyl)aniline
SMILESCS(=O)(=O)CCNc1ccc(Cl)cc1F
InChIInChI=1S/C9H11ClFNO2S/c1-15(13,14)5-4-12-9-3-2-7(10)6-8(9)11/h2-3,6,12H,4-5H2,1H3
InChIKeyGURRNZXMGVEEDJ-UHFFFAOYSA-N
MW251.71 g/mol
LogP1.94
Rot. Bonds4

About 4-chloro-2-fluoro-N-(2-methylsulfonylethyl)aniline

4-chloro-2-fluoro-N-(2-methylsulfonylethyl)aniline (PubChem CID 60721727) has the molecular formula C9H11ClFNO2S and a molecular weight of 251.71 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-(2-methylsulfonylethyl)aniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-(2-methylsulfonylethyl)aniline
PubChem CID60721727
Molecular FormulaC9H11ClFNO2S
Molecular Weight251.71 g/mol
Exact Mass251.02
IUPAC Name4-chloro-2-fluoro-N-(2-methylsulfonylethyl)aniline
SMILESCS(=O)(=O)CCNc1ccc(Cl)cc1F
InChIInChI=1S/C9H11ClFNO2S/c1-15(13,14)5-4-12-9-3-2-7(10)6-8(9)11/h2-3,6,12H,4-5H2,1H3
InChIKeyGURRNZXMGVEEDJ-UHFFFAOYSA-N
XLogP1.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-2-fluoro-N-(2-methylsulfonylethyl)aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-(2-methylsulfonylethyl)aniline?
The IUPAC name of 4-chloro-2-fluoro-N-(2-methylsulfonylethyl)aniline (CID 60721727) is 4-chloro-2-fluoro-N-(2-methylsulfonylethyl)aniline.
What is the SMILES notation for 4-chloro-2-fluoro-N-(2-methylsulfonylethyl)aniline?
The canonical SMILES for 4-chloro-2-fluoro-N-(2-methylsulfonylethyl)aniline is CS(=O)(=O)CCNc1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-N-(2-methylsulfonylethyl)aniline?
The InChIKey is GURRNZXMGVEEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFNO2S/c1-15(13,14)5-4-12-9-3-2-7(10)6-8(9)11/h2-3,6,12H,4-5H2,1H3.
What are the key properties of 4-chloro-2-fluoro-N-(2-methylsulfonylethyl)aniline?
4-chloro-2-fluoro-N-(2-methylsulfonylethyl)aniline has a molecular weight of 251.71 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-(2-methylsulfonylethyl)aniline is sourced from PubChem (CID 60721727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).