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

C12H16BrF2NO2S — CID 106944839

IUPAC1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methylsulfonylpropan-1-amine
SMILESCCNC(c1c(F)ccc(Br)c1F)C(C)S(C)(=O)=O
InChIInChI=1S/C12H16BrF2NO2S/c1-4-16-12(7(2)19(3,17)18)10-9(14)6-5-8(13)11(10)15/h5-7,12,16H,4H2,1-3H3
InChIKeyNTEJNPGXKDGLFJ-UHFFFAOYSA-N
MW356.23 g/mol
LogP2.81
Rot. Bonds5

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

1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methylsulfonylpropan-1-amine (PubChem CID 106944839) 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-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methylsulfonylpropan-1-amine
PubChem CID106944839
Molecular FormulaC12H16BrF2NO2S
Molecular Weight356.23 g/mol
Exact Mass355.01
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methylsulfonylpropan-1-amine
SMILESCCNC(c1c(F)ccc(Br)c1F)C(C)S(C)(=O)=O
InChIInChI=1S/C12H16BrF2NO2S/c1-4-16-12(7(2)19(3,17)18)10-9(14)6-5-8(13)11(10)15/h5-7,12,16H,4H2,1-3H3
InChIKeyNTEJNPGXKDGLFJ-UHFFFAOYSA-N
XLogP2.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 52.81
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)-2-ethoxy-N-ethyl-3-methylbutan-1-amine
CID 106943041
1-(2,4-difluorophenyl)-N-ethyl-2-methylsulfonylpropan-1-amine
CID 113422000
N-ethyl-1-(4-fluoro-3,5-dimethylphenyl)-2-methylsulfonylpropan-1-amine
CID 104518932
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methoxyethanamine
CID 106942336
1-(3-bromo-2,6-difluorophenyl)-N-ethylheptan-1-amine
CID 106945022
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
CID 106942556
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 106942324
N-[(3-bromo-2,6-difluorophenyl)-(4-chlorophenyl)methyl]ethanamine
CID 106942191
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine
CID 106274146
N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine
CID 106944919
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 106945020
N-[(3-bromo-2,6-difluorophenyl)-(2-methylcyclopropyl)methyl]ethanamine
CID 106942650

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methylsulfonylpropan-1-amine (CID 106944839) is 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methylsulfonylpropan-1-amine is CCNC(c1c(F)ccc(Br)c1F)C(C)S(C)(=O)=O.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methylsulfonylpropan-1-amine?
The InChIKey is NTEJNPGXKDGLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NO2S/c1-4-16-12(7(2)19(3,17)18)10-9(14)6-5-8(13)11(10)15/h5-7,12,16H,4H2,1-3H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methylsulfonylpropan-1-amine?
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methylsulfonylpropan-1-amine has a molecular weight of 356.23 g/mol, XLogP of 2.81, 5 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-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 106944839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).