2-butylsulfonyl-1-(2,5-difluorophenyl)ethanamine

C12H17F2NO2S — CID 82359942

IUPAC2-butylsulfonyl-1-(2,5-difluorophenyl)ethanamine
SMILESCCCCS(=O)(=O)CC(N)c1cc(F)ccc1F
InChIInChI=1S/C12H17F2NO2S/c1-2-3-6-18(16,17)8-12(15)10-7-9(13)4-5-11(10)14/h4-5,7,12H,2-3,6,8,15H2,1H3
InChIKeyBTAOJDPOEXASJW-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.18
Rot. Bonds6

About 2-butylsulfonyl-1-(2,5-difluorophenyl)ethanamine

2-butylsulfonyl-1-(2,5-difluorophenyl)ethanamine (PubChem CID 82359942) has the molecular formula C12H17F2NO2S and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-butylsulfonyl-1-(2,5-difluorophenyl)ethanamine.

Molecular Properties

Compound Name2-butylsulfonyl-1-(2,5-difluorophenyl)ethanamine
PubChem CID82359942
Molecular FormulaC12H17F2NO2S
Molecular Weight277.34 g/mol
Exact Mass277.09
IUPAC Name2-butylsulfonyl-1-(2,5-difluorophenyl)ethanamine
SMILESCCCCS(=O)(=O)CC(N)c1cc(F)ccc1F
InChIInChI=1S/C12H17F2NO2S/c1-2-3-6-18(16,17)8-12(15)10-7-9(13)4-5-11(10)14/h4-5,7,12H,2-3,6,8,15H2,1H3
InChIKeyBTAOJDPOEXASJW-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

1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine
CID 107763082
(1R)-1-(5-chloro-2-fluorophenyl)hexan-1-amine
CID 171202085
1-(2,4-dimethylphenyl)-2-pentylsulfonylethanamine
CID 107758585
1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine
CID 114894612
2-butylsulfonyl-1-(2,5-dimethoxyphenyl)ethanamine
CID 64674550
(1R)-1-(2,5-difluorophenyl)butane-1,4-diamine
CID 171204237
1-(2,5-difluorophenyl)-3-ethylpentan-1-amine
CID 82922237
4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine
CID 65095963
(1R)-1-(2,5-difluorophenyl)pentane-1,5-diamine
CID 171204239
(1S)-1-(2,5-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171223814
4-amino-4-(2,5-difluorophenyl)butan-1-ol
CID 116861415
2-[(1S)-1-aminohexyl]-4-fluorophenol
CID 171218475

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonyl-1-(2,5-difluorophenyl)ethanamine?
The IUPAC name of 2-butylsulfonyl-1-(2,5-difluorophenyl)ethanamine (CID 82359942) is 2-butylsulfonyl-1-(2,5-difluorophenyl)ethanamine.
What is the SMILES notation for 2-butylsulfonyl-1-(2,5-difluorophenyl)ethanamine?
The canonical SMILES for 2-butylsulfonyl-1-(2,5-difluorophenyl)ethanamine is CCCCS(=O)(=O)CC(N)c1cc(F)ccc1F.
What is the InChIKey of 2-butylsulfonyl-1-(2,5-difluorophenyl)ethanamine?
The InChIKey is BTAOJDPOEXASJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2S/c1-2-3-6-18(16,17)8-12(15)10-7-9(13)4-5-11(10)14/h4-5,7,12H,2-3,6,8,15H2,1H3.
What are the key properties of 2-butylsulfonyl-1-(2,5-difluorophenyl)ethanamine?
2-butylsulfonyl-1-(2,5-difluorophenyl)ethanamine 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 2-butylsulfonyl-1-(2,5-difluorophenyl)ethanamine is sourced from PubChem (CID 82359942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).