1-(2,6-difluorophenyl)-4-ethylsulfonylbutan-1-amine

C12H17F2NO2S — CID 79522023

IUPAC1-(2,6-difluorophenyl)-4-ethylsulfonylbutan-1-amine
SMILESCCS(=O)(=O)CCCC(N)c1c(F)cccc1F
InChIInChI=1S/C12H17F2NO2S/c1-2-18(16,17)8-4-7-11(15)12-9(13)5-3-6-10(12)14/h3,5-6,11H,2,4,7-8,15H2,1H3
InChIKeyTWNOEKZJYREAKW-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.18
Rot. Bonds6

About 1-(2,6-difluorophenyl)-4-ethylsulfonylbutan-1-amine

1-(2,6-difluorophenyl)-4-ethylsulfonylbutan-1-amine (PubChem CID 79522023) has the molecular formula C12H17F2NO2S and a molecular weight of 277.34 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-4-ethylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-4-ethylsulfonylbutan-1-amine
PubChem CID79522023
Molecular FormulaC12H17F2NO2S
Molecular Weight277.34 g/mol
Exact Mass277.09
IUPAC Name1-(2,6-difluorophenyl)-4-ethylsulfonylbutan-1-amine
SMILESCCS(=O)(=O)CCCC(N)c1c(F)cccc1F
InChIInChI=1S/C12H17F2NO2S/c1-2-18(16,17)8-4-7-11(15)12-9(13)5-3-6-10(12)14/h3,5-6,11H,2,4,7-8,15H2,1H3
InChIKeyTWNOEKZJYREAKW-UHFFFAOYSA-N
XLogP2.18
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine
CID 65095963
1-(2,6-difluorophenyl)butan-1-amine;hydrochloride
CID 86262880
(4S)-4-amino-4-(2,6-difluorophenyl)butan-1-ol
CID 102516083
1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine
CID 114894612
1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine
CID 65095643
4-ethylsulfonyl-1-(3-fluoro-4-methoxyphenyl)butan-1-amine
CID 104986185
4-ethylsulfonyl-1-quinolin-5-ylbutan-1-amine
CID 105152572
(1S)-1-(2-fluoro-6-methoxyphenyl)pentan-1-amine
CID 171230231
[5-ethylsulfonyl-1-(2-fluorophenyl)pentan-2-yl]hydrazine
CID 105206869
4-ethylsulfonyl-1-(3-propoxyphenyl)butan-1-amine
CID 115865348
1-(3-chloro-2-fluorophenyl)-5-ethylsulfonylpentan-2-amine
CID 82805447
(1S)-1-(2-bromo-6-fluorophenyl)butane-1,4-diamine
CID 171223208

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-4-ethylsulfonylbutan-1-amine?
The IUPAC name of 1-(2,6-difluorophenyl)-4-ethylsulfonylbutan-1-amine (CID 79522023) is 1-(2,6-difluorophenyl)-4-ethylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(2,6-difluorophenyl)-4-ethylsulfonylbutan-1-amine?
The canonical SMILES for 1-(2,6-difluorophenyl)-4-ethylsulfonylbutan-1-amine is CCS(=O)(=O)CCCC(N)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-4-ethylsulfonylbutan-1-amine?
The InChIKey is TWNOEKZJYREAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2S/c1-2-18(16,17)8-4-7-11(15)12-9(13)5-3-6-10(12)14/h3,5-6,11H,2,4,7-8,15H2,1H3.
What are the key properties of 1-(2,6-difluorophenyl)-4-ethylsulfonylbutan-1-amine?
1-(2,6-difluorophenyl)-4-ethylsulfonylbutan-1-amine has a molecular weight of 277.34 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-4-ethylsulfonylbutan-1-amine is sourced from PubChem (CID 79522023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).