1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine

C13H19F2NO3S — CID 106722374

IUPAC1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine
SMILESCCCS(=O)(=O)CCOc1c(F)cc(CNC)cc1F
InChIInChI=1S/C13H19F2NO3S/c1-3-5-20(17,18)6-4-19-13-11(14)7-10(9-16-2)8-12(13)15/h7-8,16H,3-6,9H2,1-2H3
InChIKeyJDULDSSVRAPEIS-UHFFFAOYSA-N
MW307.36 g/mol
LogP1.89
Rot. Bonds8

About 1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine

1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine (PubChem CID 106722374) has the molecular formula C13H19F2NO3S and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine
PubChem CID106722374
Molecular FormulaC13H19F2NO3S
Molecular Weight307.36 g/mol
Exact Mass307.11
IUPAC Name1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine
SMILESCCCS(=O)(=O)CCOc1c(F)cc(CNC)cc1F
InChIInChI=1S/C13H19F2NO3S/c1-3-5-20(17,18)6-4-19-13-11(14)7-10(9-16-2)8-12(13)15/h7-8,16H,3-6,9H2,1-2H3
InChIKeyJDULDSSVRAPEIS-UHFFFAOYSA-N
XLogP1.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-N-methylmethanamine
CID 80698852
N-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
CID 106721959
1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine
CID 115513282
2-[2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]ethoxy]ethanol
CID 79891777
5-(bromomethyl)-2-(3-ethylsulfonylpropoxy)-1,3-difluorobenzene
CID 79888367
4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 79892079
1-(3,5-difluoro-4-hept-6-enoxyphenyl)-N-methylmethanamine
CID 107006244
5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene
CID 106726480
[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine
CID 106721606
1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene
CID 107745574
2,6-difluoro-4-(methylaminomethyl)-N,N-dipropylaniline
CID 63051923
3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline
CID 106721656

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine (CID 106722374) is 1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine is CCCS(=O)(=O)CCOc1c(F)cc(CNC)cc1F.
What is the InChIKey of 1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine?
The InChIKey is JDULDSSVRAPEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3S/c1-3-5-20(17,18)6-4-19-13-11(14)7-10(9-16-2)8-12(13)15/h7-8,16H,3-6,9H2,1-2H3.
What are the key properties of 1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine?
1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine has a molecular weight of 307.36 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 106722374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).