3-fluoro-N-(2-methylsulfonylethyl)aniline

C9H12FNO2S — CID 60719878

IUPAC3-fluoro-N-(2-methylsulfonylethyl)aniline
SMILESCS(=O)(=O)CCNc1cccc(F)c1
InChIInChI=1S/C9H12FNO2S/c1-14(12,13)6-5-11-9-4-2-3-8(10)7-9/h2-4,7,11H,5-6H2,1H3
InChIKeyAXJPVGSAXMPOBU-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.28
Rot. Bonds4

About 3-fluoro-N-(2-methylsulfonylethyl)aniline

3-fluoro-N-(2-methylsulfonylethyl)aniline (PubChem CID 60719878) has the molecular formula C9H12FNO2S and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-fluoro-N-(2-methylsulfonylethyl)aniline.

Molecular Properties

Compound Name3-fluoro-N-(2-methylsulfonylethyl)aniline
PubChem CID60719878
Molecular FormulaC9H12FNO2S
Molecular Weight217.27 g/mol
Exact Mass217.06
IUPAC Name3-fluoro-N-(2-methylsulfonylethyl)aniline
SMILESCS(=O)(=O)CCNc1cccc(F)c1
InChIInChI=1S/C9H12FNO2S/c1-14(12,13)6-5-11-9-4-2-3-8(10)7-9/h2-4,7,11H,5-6H2,1H3
InChIKeyAXJPVGSAXMPOBU-UHFFFAOYSA-N
XLogP1.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-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 3-fluoro-N-(2-methylsulfonylethyl)aniline?
The IUPAC name of 3-fluoro-N-(2-methylsulfonylethyl)aniline (CID 60719878) is 3-fluoro-N-(2-methylsulfonylethyl)aniline.
What is the SMILES notation for 3-fluoro-N-(2-methylsulfonylethyl)aniline?
The canonical SMILES for 3-fluoro-N-(2-methylsulfonylethyl)aniline is CS(=O)(=O)CCNc1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-(2-methylsulfonylethyl)aniline?
The InChIKey is AXJPVGSAXMPOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2S/c1-14(12,13)6-5-11-9-4-2-3-8(10)7-9/h2-4,7,11H,5-6H2,1H3.
What are the key properties of 3-fluoro-N-(2-methylsulfonylethyl)aniline?
3-fluoro-N-(2-methylsulfonylethyl)aniline has a molecular weight of 217.27 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-methylsulfonylethyl)aniline is sourced from PubChem (CID 60719878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).