1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine

C11H15BrFNO2S — CID 115821022

IUPAC1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine
SMILESCS(=O)(=O)CCCC(N)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H15BrFNO2S/c1-17(15,16)6-2-3-11(14)8-4-5-9(12)10(13)7-8/h4-5,7,11H,2-3,6,14H2,1H3
InChIKeyVUXOOZKSIDHJNS-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.41
Rot. Bonds5

About 1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine

1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine (PubChem CID 115821022) has the molecular formula C11H15BrFNO2S and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine
PubChem CID115821022
Molecular FormulaC11H15BrFNO2S
Molecular Weight324.22 g/mol
Exact Mass323.00
IUPAC Name1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine
SMILESCS(=O)(=O)CCCC(N)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H15BrFNO2S/c1-17(15,16)6-2-3-11(14)8-4-5-9(12)10(13)7-8/h4-5,7,11H,2-3,6,14H2,1H3
InChIKeyVUXOOZKSIDHJNS-UHFFFAOYSA-N
XLogP2.41
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(4-bromo-3-fluorophenyl)butan-1-amine
CID 130730633
1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-amine
CID 115821025
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine
CID 115848231
1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine
CID 115820927
[1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutyl]hydrazine
CID 105310908
(1S)-1-(4-bromo-3-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171201771
1-(2,4-difluorophenyl)-5-methylsulfonylpentan-2-amine
CID 64558701
1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylsulfonylbutan-1-amine
CID 115820724
(1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171221316
1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine
CID 115820284
1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine
CID 114905996
1-(3-bromo-5-chlorophenyl)-4-methylsulfonylbutan-1-amine
CID 107945285

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine (CID 115821022) is 1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine is CS(=O)(=O)CCCC(N)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine?
The InChIKey is VUXOOZKSIDHJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNO2S/c1-17(15,16)6-2-3-11(14)8-4-5-9(12)10(13)7-8/h4-5,7,11H,2-3,6,14H2,1H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine?
1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine has a molecular weight of 324.22 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 115821022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).