3-fluoro-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine

C9H13FN2O2S — CID 60917579

IUPAC3-fluoro-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine
SMILESCS(=O)(=O)CCNc1cccc(F)c1N
InChIInChI=1S/C9H13FN2O2S/c1-15(13,14)6-5-12-8-4-2-3-7(10)9(8)11/h2-4,12H,5-6,11H2,1H3
InChIKeyIOLCWQUDUSHOCV-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.86
Rot. Bonds4

About 3-fluoro-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine

3-fluoro-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine (PubChem CID 60917579) has the molecular formula C9H13FN2O2S and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-fluoro-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine
PubChem CID60917579
Molecular FormulaC9H13FN2O2S
Molecular Weight232.28 g/mol
Exact Mass232.07
IUPAC Name3-fluoro-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine
SMILESCS(=O)(=O)CCNc1cccc(F)c1N
InChIInChI=1S/C9H13FN2O2S/c1-15(13,14)6-5-12-8-4-2-3-7(10)9(8)11/h2-4,12H,5-6,11H2,1H3
InChIKeyIOLCWQUDUSHOCV-UHFFFAOYSA-N
XLogP0.86
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluoro-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine?
The IUPAC name of 3-fluoro-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine (CID 60917579) is 3-fluoro-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine?
The canonical SMILES for 3-fluoro-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine is CS(=O)(=O)CCNc1cccc(F)c1N.
What is the InChIKey of 3-fluoro-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine?
The InChIKey is IOLCWQUDUSHOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O2S/c1-15(13,14)6-5-12-8-4-2-3-7(10)9(8)11/h2-4,12H,5-6,11H2,1H3.
What are the key properties of 3-fluoro-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine?
3-fluoro-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine has a molecular weight of 232.28 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine is sourced from PubChem (CID 60917579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).