N-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine

C11H15BrFNOS — CID 115732418

IUPACN-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine
SMILESCCS(=O)CCNCc1ccc(F)cc1Br
InChIInChI=1S/C11H15BrFNOS/c1-2-16(15)6-5-14-8-9-3-4-10(13)7-11(9)12/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyJYEBMQQJLJLBFR-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.45
Rot. Bonds6

About N-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine

N-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine (PubChem CID 115732418) has the molecular formula C11H15BrFNOS and a molecular weight of 308.22 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine
PubChem CID115732418
Molecular FormulaC11H15BrFNOS
Molecular Weight308.22 g/mol
Exact Mass307.00
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine
SMILESCCS(=O)CCNCc1ccc(F)cc1Br
InChIInChI=1S/C11H15BrFNOS/c1-2-16(15)6-5-14-8-9-3-4-10(13)7-11(9)12/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyJYEBMQQJLJLBFR-UHFFFAOYSA-N
XLogP2.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115968137
N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 28569077
2-[(2-bromo-4-fluorophenyl)methylamino]ethanol
CID 43416404
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine
CID 113237593
1-(2-bromo-4-fluorophenyl)-N-(2-ethylsulfinylethyl)ethanamine
CID 103783157
3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43466684
N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 103608711
N-[(2-bromo-4-fluorophenyl)methyl]-5-iodopentan-1-amine
CID 107320035
6-[(2-bromo-4-fluorophenyl)methylamino]hexan-1-ol
CID 103924150
N-[(2-bromo-4-fluorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64568536
N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115732113
2-ethylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 113236210

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine (CID 115732418) is N-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine is CCS(=O)CCNCc1ccc(F)cc1Br.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine?
The InChIKey is JYEBMQQJLJLBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNOS/c1-2-16(15)6-5-14-8-9-3-4-10(13)7-11(9)12/h3-4,7,14H,2,5-6,8H2,1H3.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine?
N-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine has a molecular weight of 308.22 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine is sourced from PubChem (CID 115732418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).