N-[(5-bromo-2-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine

C12H17BrFNO2S — CID 106723390

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine
SMILESCC(C)S(=O)(=O)CCNCc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFNO2S/c1-9(2)18(16,17)6-5-15-8-10-7-11(13)3-4-12(10)14/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyAUGIAOHFRZKDDO-UHFFFAOYSA-N
MW338.24 g/mol
LogP2.50
Rot. Bonds6

About N-[(5-bromo-2-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine

N-[(5-bromo-2-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine (PubChem CID 106723390) has the molecular formula C12H17BrFNO2S and a molecular weight of 338.24 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine
PubChem CID106723390
Molecular FormulaC12H17BrFNO2S
Molecular Weight338.24 g/mol
Exact Mass337.01
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine
SMILESCC(C)S(=O)(=O)CCNCc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFNO2S/c1-9(2)18(16,17)6-5-15-8-10-7-11(13)3-4-12(10)14/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyAUGIAOHFRZKDDO-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 113222725
N-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine
CID 106122067
N-[(5-bromo-2-fluorophenyl)methyl]-3-chloro-2-methylpropan-1-amine
CID 65037198
N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726559
1-(5-bromo-2-fluorophenyl)-N-(methylsulfamoyl)methanamine
CID 114808753
5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one
CID 115236526
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904757
tert-butyl N-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245720
N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-dimethylmethanediamine
CID 101043657
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]butan-2-amine
CID 83186890
N-[(5-bromo-2-fluorophenyl)methyl]butane-1-sulfonamide
CID 47363963
N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine
CID 61168889

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine (CID 106723390) is N-[(5-bromo-2-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine is CC(C)S(=O)(=O)CCNCc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine?
The InChIKey is AUGIAOHFRZKDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2S/c1-9(2)18(16,17)6-5-15-8-10-7-11(13)3-4-12(10)14/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine?
N-[(5-bromo-2-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine has a molecular weight of 338.24 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine is sourced from PubChem (CID 106723390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).