1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine

C12H17BrFNO2S — CID 82810385

IUPAC1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
SMILESCCNC(CCS(C)(=O)=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H17BrFNO2S/c1-3-15-12(6-7-18(2,16)17)9-4-5-11(14)10(13)8-9/h4-5,8,12,15H,3,6-7H2,1-2H3
InChIKeyAZUKIFSKPDEIPD-UHFFFAOYSA-N
MW338.24 g/mol
LogP2.67
Rot. Bonds6

About 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine

1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine (PubChem CID 82810385) has the molecular formula C12H17BrFNO2S and a molecular weight of 338.24 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
PubChem CID82810385
Molecular FormulaC12H17BrFNO2S
Molecular Weight338.24 g/mol
Exact Mass337.01
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
SMILESCCNC(CCS(C)(=O)=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H17BrFNO2S/c1-3-15-12(6-7-18(2,16)17)9-4-5-11(14)10(13)8-9/h4-5,8,12,15H,3,6-7H2,1-2H3
InChIKeyAZUKIFSKPDEIPD-UHFFFAOYSA-N
XLogP2.67
TPSA46.17 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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine
CID 115848347
1-(3-bromo-4-fluorophenyl)-N-ethylheptan-1-amine
CID 82810387
1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 62601882
1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
CID 114330618
1-(3-bromo-4-fluorophenyl)-N,3-diethylpentan-1-amine
CID 82922197
N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 115848221
1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-N-ethylpropan-1-amine
CID 79746697
N-ethyl-1-(2-fluoro-4-methylphenyl)-3-methylsulfonylpropan-1-amine
CID 115848474
1-(3-bromo-4-fluorophenyl)-N-ethyl-2-propoxyethanamine
CID 82810035
1-(3-bromo-4-fluorophenyl)-N-ethyl-2-thiophen-2-ylethanamine
CID 82809918
1-(3-chloro-4-fluorophenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 55182167
1-(3-bromo-4-fluorophenyl)-2-(3-chlorophenyl)-N-ethylethanamine
CID 79747608

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine (CID 82810385) is 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine is CCNC(CCS(C)(=O)=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine?
The InChIKey is AZUKIFSKPDEIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2S/c1-3-15-12(6-7-18(2,16)17)9-4-5-11(14)10(13)8-9/h4-5,8,12,15H,3,6-7H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine?
1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine has a molecular weight of 338.24 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 82810385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).