2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde

C11H13BrFNO — CID 115223440

IUPAC2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde
SMILESCN(CC=O)CCc1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFNO/c1-14(6-7-15)5-4-9-8-10(12)2-3-11(9)13/h2-3,7-8H,4-6H2,1H3
InChIKeyLMKAOLJLCZOHDI-UHFFFAOYSA-N
MW274.13 g/mol
LogP2.26
Rot. Bonds5

About 2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde

2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde (PubChem CID 115223440) has the molecular formula C11H13BrFNO and a molecular weight of 274.13 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde.

Molecular Properties

Compound Name2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde
PubChem CID115223440
Molecular FormulaC11H13BrFNO
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Name2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde
SMILESCN(CC=O)CCc1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFNO/c1-14(6-7-15)5-4-9-8-10(12)2-3-11(9)13/h2-3,7-8H,4-6H2,1H3
InChIKeyLMKAOLJLCZOHDI-UHFFFAOYSA-N
XLogP2.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-fluorophenyl)-N-ethyl-N-methylethanamine
CID 115259643
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 115005644
N-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylacetamide
CID 115191354
2-(5-bromo-2-fluorophenyl)ethyl-methylcarbamic acid
CID 115171319
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol
CID 115135545
N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine
CID 115202214
1-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylcyclopropane-1-carboxamide
CID 115190032
4-N-[2-(5-bromo-2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine
CID 115149914
N'-[(5-bromo-2-fluorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374438
N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-ethyl-N,N'-dimethylpropane-1,3-diamine
CID 115255197
3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine
CID 115135034
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042482

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde?
The IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde (CID 115223440) is 2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde.
What is the SMILES notation for 2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde?
The canonical SMILES for 2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde is CN(CC=O)CCc1cc(Br)ccc1F.
What is the InChIKey of 2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde?
The InChIKey is LMKAOLJLCZOHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO/c1-14(6-7-15)5-4-9-8-10(12)2-3-11(9)13/h2-3,7-8H,4-6H2,1H3.
What are the key properties of 2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde?
2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde has a molecular weight of 274.13 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde is sourced from PubChem (CID 115223440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).