1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine

C12H16BrF2NO2S — CID 106274146

IUPAC1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine
SMILESCCNC(Cc1c(F)ccc(Br)c1F)CS(C)(=O)=O
InChIInChI=1S/C12H16BrF2NO2S/c1-3-16-8(7-19(2,17)18)6-9-11(14)5-4-10(13)12(9)15/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyZDKMKDYELROMQM-UHFFFAOYSA-N
MW356.23 g/mol
LogP2.29
Rot. Bonds6

About 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine

1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine (PubChem CID 106274146) has the molecular formula C12H16BrF2NO2S and a molecular weight of 356.23 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine
PubChem CID106274146
Molecular FormulaC12H16BrF2NO2S
Molecular Weight356.23 g/mol
Exact Mass355.01
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine
SMILESCCNC(Cc1c(F)ccc(Br)c1F)CS(C)(=O)=O
InChIInChI=1S/C12H16BrF2NO2S/c1-3-16-8(7-19(2,17)18)6-9-11(14)5-4-10(13)12(9)15/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyZDKMKDYELROMQM-UHFFFAOYSA-N
XLogP2.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-N-ethyl-4-methoxy-4-methylpentan-2-amine
CID 106274060
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-2-amine
CID 114166240
1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine
CID 106267109
1-(3-bromo-2,6-difluorophenyl)-N-methylhexan-2-amine
CID 114166237
1-(3-bromo-2,6-difluorophenyl)-4,4-dimethyl-N-propylpentan-2-amine
CID 106267363
1-(3-bromo-2-fluorophenyl)-N-ethyl-2-methylsulfonylethanamine
CID 106647936
[1-(3-bromo-2,6-difluorophenyl)-3-propoxypropan-2-yl]hydrazine
CID 106270835
1-(3-bromo-2,6-difluorophenyl)-4-methyl-N-propylhexan-2-amine
CID 106274055
2-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-(2-methylphenyl)ethanamine
CID 106266939
2-(3-bromo-2,6-difluorophenyl)-1-cycloheptyl-N-ethylethanamine
CID 106267625
1-(5-bromothiophen-2-yl)-N-ethyl-3-methylsulfonylpropan-2-amine
CID 115601848
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-N-methylpropan-2-amine
CID 106267048

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine (CID 106274146) is 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine is CCNC(Cc1c(F)ccc(Br)c1F)CS(C)(=O)=O.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine?
The InChIKey is ZDKMKDYELROMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NO2S/c1-3-16-8(7-19(2,17)18)6-9-11(14)5-4-10(13)12(9)15/h4-5,8,16H,3,6-7H2,1-2H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine?
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine has a molecular weight of 356.23 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine is sourced from PubChem (CID 106274146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).