1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine

C13H19BrFNO2S — CID 66423448

IUPAC1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine
SMILESCCS(=O)(=O)CCCC(NC)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H19BrFNO2S/c1-3-19(17,18)6-4-5-13(16-2)10-7-11(14)9-12(15)8-10/h7-9,13,16H,3-6H2,1-2H3
InChIKeyVGAGEXMXELNJNR-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.06
Rot. Bonds7

About 1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine

1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine (PubChem CID 66423448) has the molecular formula C13H19BrFNO2S and a molecular weight of 352.27 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine
PubChem CID66423448
Molecular FormulaC13H19BrFNO2S
Molecular Weight352.27 g/mol
Exact Mass351.03
IUPAC Name1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine
SMILESCCS(=O)(=O)CCCC(NC)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H19BrFNO2S/c1-3-19(17,18)6-4-5-13(16-2)10-7-11(14)9-12(15)8-10/h7-9,13,16H,3-6H2,1-2H3
InChIKeyVGAGEXMXELNJNR-UHFFFAOYSA-N
XLogP3.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine
CID 65095652
1-(3,5-difluorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 63192091
1-(3-bromo-5-methylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 115820343
1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 107945284
1-(3-bromo-5-fluorophenyl)-N-ethylnonan-1-amine
CID 66424848
4-ethylsulfonyl-N-methyl-1-(4-propan-2-ylphenyl)butan-1-amine
CID 65095593
1-(3,5-difluorophenyl)-4-ethylsulfonylbutan-1-ol
CID 65095439
1-(3-bromo-5-fluorophenyl)-N-methyl-3-methylidenepentan-1-amine
CID 66424843
1-(3-bromo-5-fluorophenyl)decylhydrazine
CID 105238624
1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine
CID 115865174
[1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutyl]hydrazine
CID 105310908
1-(4-bromo-3,5-dimethylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 114330389

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine (CID 66423448) is 1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine is CCS(=O)(=O)CCCC(NC)c1cc(F)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine?
The InChIKey is VGAGEXMXELNJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO2S/c1-3-19(17,18)6-4-5-13(16-2)10-7-11(14)9-12(15)8-10/h7-9,13,16H,3-6H2,1-2H3.
What are the key properties of 1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine?
1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine has a molecular weight of 352.27 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine is sourced from PubChem (CID 66423448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).