1-(2-chloro-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine

C12H17ClFNO2S — CID 55153745

IUPAC1-(2-chloro-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
SMILESCCNC(CCS(C)(=O)=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFNO2S/c1-3-15-12(6-7-18(2,16)17)10-5-4-9(14)8-11(10)13/h4-5,8,12,15H,3,6-7H2,1-2H3
InChIKeyGWJTZBGZVGQYGY-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.56
Rot. Bonds6

About 1-(2-chloro-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine

1-(2-chloro-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine (PubChem CID 55153745) has the molecular formula C12H17ClFNO2S and a molecular weight of 293.79 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
PubChem CID55153745
Molecular FormulaC12H17ClFNO2S
Molecular Weight293.79 g/mol
Exact Mass293.07
IUPAC Name1-(2-chloro-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
SMILESCCNC(CCS(C)(=O)=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFNO2S/c1-3-15-12(6-7-18(2,16)17)10-5-4-9(14)8-11(10)13/h4-5,8,12,15H,3,6-7H2,1-2H3
InChIKeyGWJTZBGZVGQYGY-UHFFFAOYSA-N
XLogP2.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine (CID 55153745) is 1-(2-chloro-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine is CCNC(CCS(C)(=O)=O)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine?
The InChIKey is GWJTZBGZVGQYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2S/c1-3-15-12(6-7-18(2,16)17)10-5-4-9(14)8-11(10)13/h4-5,8,12,15H,3,6-7H2,1-2H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine?
1-(2-chloro-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine has a molecular weight of 293.79 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 55153745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).