N-[1-(2,6-difluorophenyl)ethyl]-1-ethylsulfonylpropan-2-amine

C13H19F2NO2S — CID 86781990

IUPACN-[1-(2,6-difluorophenyl)ethyl]-1-ethylsulfonylpropan-2-amine
SMILESCCS(=O)(=O)CC(C)NC(C)c1c(F)cccc1F
InChIInChI=1S/C13H19F2NO2S/c1-4-19(17,18)8-9(2)16-10(3)13-11(14)6-5-7-12(13)15/h5-7,9-10,16H,4,8H2,1-3H3
InChIKeyHRULSNUXEIZABG-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.44
Rot. Bonds6

About N-[1-(2,6-difluorophenyl)ethyl]-1-ethylsulfonylpropan-2-amine

N-[1-(2,6-difluorophenyl)ethyl]-1-ethylsulfonylpropan-2-amine (PubChem CID 86781990) has the molecular formula C13H19F2NO2S and a molecular weight of 291.36 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)ethyl]-1-ethylsulfonylpropan-2-amine.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)ethyl]-1-ethylsulfonylpropan-2-amine
PubChem CID86781990
Molecular FormulaC13H19F2NO2S
Molecular Weight291.36 g/mol
Exact Mass291.11
IUPAC NameN-[1-(2,6-difluorophenyl)ethyl]-1-ethylsulfonylpropan-2-amine
SMILESCCS(=O)(=O)CC(C)NC(C)c1c(F)cccc1F
InChIInChI=1S/C13H19F2NO2S/c1-4-19(17,18)8-9(2)16-10(3)13-11(14)6-5-7-12(13)15/h5-7,9-10,16H,4,8H2,1-3H3
InChIKeyHRULSNUXEIZABG-UHFFFAOYSA-N
XLogP2.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-1-ethylsulfonylpropan-2-amine?
The IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-1-ethylsulfonylpropan-2-amine (CID 86781990) is N-[1-(2,6-difluorophenyl)ethyl]-1-ethylsulfonylpropan-2-amine.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)ethyl]-1-ethylsulfonylpropan-2-amine?
The canonical SMILES for N-[1-(2,6-difluorophenyl)ethyl]-1-ethylsulfonylpropan-2-amine is CCS(=O)(=O)CC(C)NC(C)c1c(F)cccc1F.
What is the InChIKey of N-[1-(2,6-difluorophenyl)ethyl]-1-ethylsulfonylpropan-2-amine?
The InChIKey is HRULSNUXEIZABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2S/c1-4-19(17,18)8-9(2)16-10(3)13-11(14)6-5-7-12(13)15/h5-7,9-10,16H,4,8H2,1-3H3.
What are the key properties of N-[1-(2,6-difluorophenyl)ethyl]-1-ethylsulfonylpropan-2-amine?
N-[1-(2,6-difluorophenyl)ethyl]-1-ethylsulfonylpropan-2-amine has a molecular weight of 291.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)ethyl]-1-ethylsulfonylpropan-2-amine is sourced from PubChem (CID 86781990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).