N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine

C11H14BrF2NO2S — CID 106263872

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine
SMILESCCS(=O)(=O)CCNCc1c(F)ccc(Br)c1F
InChIInChI=1S/C11H14BrF2NO2S/c1-2-18(16,17)6-5-15-7-8-10(13)4-3-9(12)11(8)14/h3-4,15H,2,5-7H2,1H3
InChIKeyYAFUUYFIYSVBJL-UHFFFAOYSA-N
MW342.21 g/mol
LogP2.25
Rot. Bonds6

About N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine

N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine (PubChem CID 106263872) has the molecular formula C11H14BrF2NO2S and a molecular weight of 342.21 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine
PubChem CID106263872
Molecular FormulaC11H14BrF2NO2S
Molecular Weight342.21 g/mol
Exact Mass340.99
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine
SMILESCCS(=O)(=O)CCNCc1c(F)ccc(Br)c1F
InChIInChI=1S/C11H14BrF2NO2S/c1-2-18(16,17)6-5-15-7-8-10(13)4-3-9(12)11(8)14/h3-4,15H,2,5-7H2,1H3
InChIKeyYAFUUYFIYSVBJL-UHFFFAOYSA-N
XLogP2.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine
CID 106263073
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-1-amine
CID 106263475
4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol
CID 106263499
3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide
CID 106263370
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 114165705
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 106263898
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 106263759
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloropropan-1-amine
CID 106272287
N-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-yloxybutan-1-amine
CID 106263911
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 106263478
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-phenylbutan-1-amine
CID 106263436

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine (CID 106263872) is N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine is CCS(=O)(=O)CCNCc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine?
The InChIKey is YAFUUYFIYSVBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2NO2S/c1-2-18(16,17)6-5-15-7-8-10(13)4-3-9(12)11(8)14/h3-4,15H,2,5-7H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine has a molecular weight of 342.21 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine is sourced from PubChem (CID 106263872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).