1-bromo-3-fluoro-5-methoxybenzene;N-[(3-bromo-5-fluorophenyl)methyl]methanesulfonamide;methanamine

C16H20Br2F2N2O3S — CID 162132009

IUPAC1-bromo-3-fluoro-5-methoxybenzene;N-[(3-bromo-5-fluorophenyl)methyl]methanesulfonamide;methanamine
SMILESCN.COc1cc(F)cc(Br)c1.CS(=O)(=O)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C8H9BrFNO2S.C7H6BrFO.CH5N/c1-14(12,13)11-5-6-2-7(9)4-8(10)3-6;1-10-7-3-5(8)2-6(9)4-7;1-2/h2-4,11H,5H2,1H3;2-4H,1H3;2H2,1H3
InChIKeyZITZSEZXOCYSIV-UHFFFAOYSA-N
MW518.22 g/mol
LogP3.81
Rot. Bonds4

About 1-bromo-3-fluoro-5-methoxybenzene;N-[(3-bromo-5-fluorophenyl)methyl]methanesulfonamide;methanamine

1-bromo-3-fluoro-5-methoxybenzene;N-[(3-bromo-5-fluorophenyl)methyl]methanesulfonamide;methanamine (PubChem CID 162132009) has the molecular formula C16H20Br2F2N2O3S and a molecular weight of 518.22 g/mol. Its IUPAC name is 1-bromo-3-fluoro-5-methoxybenzene;N-[(3-bromo-5-fluorophenyl)methyl]methanesulfonamide;methanamine.

Molecular Properties

Compound Name1-bromo-3-fluoro-5-methoxybenzene;N-[(3-bromo-5-fluorophenyl)methyl]methanesulfonamide;methanamine
PubChem CID162132009
Molecular FormulaC16H20Br2F2N2O3S
Molecular Weight518.22 g/mol
Exact Mass515.95
IUPAC Name1-bromo-3-fluoro-5-methoxybenzene;N-[(3-bromo-5-fluorophenyl)methyl]methanesulfonamide;methanamine
SMILESCN.COc1cc(F)cc(Br)c1.CS(=O)(=O)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C8H9BrFNO2S.C7H6BrFO.CH5N/c1-14(12,13)11-5-6-2-7(9)4-8(10)3-6;1-10-7-3-5(8)2-6(9)4-7;1-2/h2-4,11H,5H2,1H3;2-4H,1H3;2H2,1H3
InChIKeyZITZSEZXOCYSIV-UHFFFAOYSA-N
XLogP3.81
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.22
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-5-methylphenyl)methyl]methanesulfonamide
CID 126558714
(3-fluoro-5-methoxyphenyl)methanesulfonamide
CID 165443567
N-[(3-bromo-5-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 125498806
N-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79710055
(1R)-N-[(3-bromo-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81373751
N-[(3-bromo-5-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760534
N-[(3-bromo-5-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 112731993
(3-bromo-5-methoxyphenyl)methanamine
CID 53414441
[1-(3-bromo-5-fluorophenyl)-3-methylsulfonylpropan-2-yl]hydrazine
CID 105324883
methyl 3-(3-bromo-5-fluorophenyl)-2-hydroxypropanoate
CID 79701348
1-(3-bromo-5-fluorophenyl)-2-(4-methoxyphenyl)propan-2-amine
CID 79702014
methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate
CID 114283744

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-5-methoxybenzene;N-[(3-bromo-5-fluorophenyl)methyl]methanesulfonamide;methanamine?
The IUPAC name of 1-bromo-3-fluoro-5-methoxybenzene;N-[(3-bromo-5-fluorophenyl)methyl]methanesulfonamide;methanamine (CID 162132009) is 1-bromo-3-fluoro-5-methoxybenzene;N-[(3-bromo-5-fluorophenyl)methyl]methanesulfonamide;methanamine.
What is the SMILES notation for 1-bromo-3-fluoro-5-methoxybenzene;N-[(3-bromo-5-fluorophenyl)methyl]methanesulfonamide;methanamine?
The canonical SMILES for 1-bromo-3-fluoro-5-methoxybenzene;N-[(3-bromo-5-fluorophenyl)methyl]methanesulfonamide;methanamine is CN.COc1cc(F)cc(Br)c1.CS(=O)(=O)NCc1cc(F)cc(Br)c1.
What is the InChIKey of 1-bromo-3-fluoro-5-methoxybenzene;N-[(3-bromo-5-fluorophenyl)methyl]methanesulfonamide;methanamine?
The InChIKey is ZITZSEZXOCYSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFNO2S.C7H6BrFO.CH5N/c1-14(12,13)11-5-6-2-7(9)4-8(10)3-6;1-10-7-3-5(8)2-6(9)4-7;1-2/h2-4,11H,5H2,1H3;2-4H,1H3;2H2,1H3.
What are the key properties of 1-bromo-3-fluoro-5-methoxybenzene;N-[(3-bromo-5-fluorophenyl)methyl]methanesulfonamide;methanamine?
1-bromo-3-fluoro-5-methoxybenzene;N-[(3-bromo-5-fluorophenyl)methyl]methanesulfonamide;methanamine has a molecular weight of 518.22 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-5-methoxybenzene;N-[(3-bromo-5-fluorophenyl)methyl]methanesulfonamide;methanamine is sourced from PubChem (CID 162132009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).