1-(2,4-dichloro-5-fluorophenyl)-N-(2-methylsulfonylethyl)ethanamine

C11H14Cl2FNO2S — CID 60713940

IUPAC1-(2,4-dichloro-5-fluorophenyl)-N-(2-methylsulfonylethyl)ethanamine
SMILESCC(NCCS(C)(=O)=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C11H14Cl2FNO2S/c1-7(15-3-4-18(2,16)17)8-5-11(14)10(13)6-9(8)12/h5-7,15H,3-4H2,1-2H3
InChIKeyUDLBGDRVSIDBDL-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.83
Rot. Bonds5

About 1-(2,4-dichloro-5-fluorophenyl)-N-(2-methylsulfonylethyl)ethanamine

1-(2,4-dichloro-5-fluorophenyl)-N-(2-methylsulfonylethyl)ethanamine (PubChem CID 60713940) has the molecular formula C11H14Cl2FNO2S and a molecular weight of 314.21 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-fluorophenyl)-N-(2-methylsulfonylethyl)ethanamine.

Molecular Properties

Compound Name1-(2,4-dichloro-5-fluorophenyl)-N-(2-methylsulfonylethyl)ethanamine
PubChem CID60713940
Molecular FormulaC11H14Cl2FNO2S
Molecular Weight314.21 g/mol
Exact Mass313.01
IUPAC Name1-(2,4-dichloro-5-fluorophenyl)-N-(2-methylsulfonylethyl)ethanamine
SMILESCC(NCCS(C)(=O)=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C11H14Cl2FNO2S/c1-7(15-3-4-18(2,16)17)8-5-11(14)10(13)6-9(8)12/h5-7,15H,3-4H2,1-2H3
InChIKeyUDLBGDRVSIDBDL-UHFFFAOYSA-N
XLogP2.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-N-(2-methylsulfonylethyl)ethanamine?
The IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-N-(2-methylsulfonylethyl)ethanamine (CID 60713940) is 1-(2,4-dichloro-5-fluorophenyl)-N-(2-methylsulfonylethyl)ethanamine.
What is the SMILES notation for 1-(2,4-dichloro-5-fluorophenyl)-N-(2-methylsulfonylethyl)ethanamine?
The canonical SMILES for 1-(2,4-dichloro-5-fluorophenyl)-N-(2-methylsulfonylethyl)ethanamine is CC(NCCS(C)(=O)=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichloro-5-fluorophenyl)-N-(2-methylsulfonylethyl)ethanamine?
The InChIKey is UDLBGDRVSIDBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2FNO2S/c1-7(15-3-4-18(2,16)17)8-5-11(14)10(13)6-9(8)12/h5-7,15H,3-4H2,1-2H3.
What are the key properties of 1-(2,4-dichloro-5-fluorophenyl)-N-(2-methylsulfonylethyl)ethanamine?
1-(2,4-dichloro-5-fluorophenyl)-N-(2-methylsulfonylethyl)ethanamine has a molecular weight of 314.21 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-fluorophenyl)-N-(2-methylsulfonylethyl)ethanamine is sourced from PubChem (CID 60713940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).