1-(2,4-difluorophenyl)-N-ethyl-3-methylsulfonylbutan-2-amine

C13H19F2NO2S — CID 104519997

IUPAC1-(2,4-difluorophenyl)-N-ethyl-3-methylsulfonylbutan-2-amine
SMILESCCNC(Cc1ccc(F)cc1F)C(C)S(C)(=O)=O
InChIInChI=1S/C13H19F2NO2S/c1-4-16-13(9(2)19(3,17)18)7-10-5-6-11(14)8-12(10)15/h5-6,8-9,13,16H,4,7H2,1-3H3
InChIKeyVLGOSRMXTRCSHK-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.92
Rot. Bonds6

About 1-(2,4-difluorophenyl)-N-ethyl-3-methylsulfonylbutan-2-amine

1-(2,4-difluorophenyl)-N-ethyl-3-methylsulfonylbutan-2-amine (PubChem CID 104519997) has the molecular formula C13H19F2NO2S and a molecular weight of 291.36 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N-ethyl-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-N-ethyl-3-methylsulfonylbutan-2-amine
PubChem CID104519997
Molecular FormulaC13H19F2NO2S
Molecular Weight291.36 g/mol
Exact Mass291.11
IUPAC Name1-(2,4-difluorophenyl)-N-ethyl-3-methylsulfonylbutan-2-amine
SMILESCCNC(Cc1ccc(F)cc1F)C(C)S(C)(=O)=O
InChIInChI=1S/C13H19F2NO2S/c1-4-16-13(9(2)19(3,17)18)7-10-5-6-11(14)8-12(10)15/h5-6,8-9,13,16H,4,7H2,1-3H3
InChIKeyVLGOSRMXTRCSHK-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-difluorophenyl)-N-ethylpropan-2-amine
CID 62195914
N-ethyl-1-(2-methylphenyl)-3-methylsulfonylbutan-2-amine
CID 113422155
1-(2,4-difluorophenyl)-N-ethyl-2-methylsulfonylpropan-1-amine
CID 113422000
3-(2,4-difluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine
CID 79496290
1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine
CID 106866902
1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine
CID 115844824
1,2-bis(2,4-difluorophenyl)-N-ethylethanamine
CID 63084221
1-(2,4-difluorophenyl)propane-2-sulfonamide
CID 172765105
1-(2,4-difluorophenyl)-N-ethyl-3-(2-fluorophenyl)propan-2-amine
CID 62196900
1-(2,5-difluorophenyl)-N-ethyl-3,4-dimethylpentan-2-amine
CID 115810544
1-(2-bromo-4-fluorophenyl)-N-ethyl-3-methylbutan-2-amine
CID 62600953
2-(2,5-difluorophenyl)sulfonyl-N-ethylpentan-3-amine
CID 64645532

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-N-ethyl-3-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(2,4-difluorophenyl)-N-ethyl-3-methylsulfonylbutan-2-amine (CID 104519997) is 1-(2,4-difluorophenyl)-N-ethyl-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-N-ethyl-3-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(2,4-difluorophenyl)-N-ethyl-3-methylsulfonylbutan-2-amine is CCNC(Cc1ccc(F)cc1F)C(C)S(C)(=O)=O.
What is the InChIKey of 1-(2,4-difluorophenyl)-N-ethyl-3-methylsulfonylbutan-2-amine?
The InChIKey is VLGOSRMXTRCSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2S/c1-4-16-13(9(2)19(3,17)18)7-10-5-6-11(14)8-12(10)15/h5-6,8-9,13,16H,4,7H2,1-3H3.
What are the key properties of 1-(2,4-difluorophenyl)-N-ethyl-3-methylsulfonylbutan-2-amine?
1-(2,4-difluorophenyl)-N-ethyl-3-methylsulfonylbutan-2-amine has a molecular weight of 291.36 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-N-ethyl-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 104519997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).