1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine

C12H17BrFNO2S — CID 114894612

IUPAC1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine
SMILESCCS(=O)(=O)CCCC(N)c1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFNO2S/c1-2-18(16,17)7-3-4-12(15)10-8-9(13)5-6-11(10)14/h5-6,8,12H,2-4,7,15H2,1H3
InChIKeyBCCVFUWJMSIJFF-UHFFFAOYSA-N
MW338.24 g/mol
LogP2.80
Rot. Bonds6

About 1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine

1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine (PubChem CID 114894612) has the molecular formula C12H17BrFNO2S and a molecular weight of 338.24 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine
PubChem CID114894612
Molecular FormulaC12H17BrFNO2S
Molecular Weight338.24 g/mol
Exact Mass337.01
IUPAC Name1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine
SMILESCCS(=O)(=O)CCCC(N)c1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFNO2S/c1-2-18(16,17)7-3-4-12(15)10-8-9(13)5-6-11(10)14/h5-6,8,12H,2-4,7,15H2,1H3
InChIKeyBCCVFUWJMSIJFF-UHFFFAOYSA-N
XLogP2.80
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 114894962
1-(5-bromo-2-fluorophenyl)octan-1-amine
CID 114894454
4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine
CID 65095963
1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine
CID 116933922
1-(6-bromonaphthalen-2-yl)-4-ethylsulfonylbutan-1-amine
CID 104986238
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride
CID 171220171
(1S)-1-(5-bromo-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171200599
1-(2,6-difluorophenyl)-4-ethylsulfonylbutan-1-amine
CID 79522023
1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine
CID 115820284
1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine
CID 114905996
1-(5-bromo-2-fluorophenyl)-4-phenylbutan-1-amine
CID 114894528
1-(5-bromo-2-fluorophenyl)-2-methylsulfanylethanamine
CID 79742207

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine (CID 114894612) is 1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine is CCS(=O)(=O)CCCC(N)c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine?
The InChIKey is BCCVFUWJMSIJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2S/c1-2-18(16,17)7-3-4-12(15)10-8-9(13)5-6-11(10)14/h5-6,8,12H,2-4,7,15H2,1H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine?
1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine has a molecular weight of 338.24 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine is sourced from PubChem (CID 114894612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).