3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid

C12H15BrFNO2 — CID 115005644

IUPAC3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CCc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO2/c1-15(7-5-12(16)17)6-4-9-8-10(13)2-3-11(9)14/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyVSBNYHNCMKHBRP-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.54
Rot. Bonds6

About 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid

3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid (PubChem CID 115005644) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid
PubChem CID115005644
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Name3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CCc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO2/c1-15(7-5-12(16)17)6-4-9-8-10(13)2-3-11(9)14/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeyVSBNYHNCMKHBRP-UHFFFAOYSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-bromo-2-fluorophenyl)ethyl-methylcarbamic acid
CID 115171319
2-(5-bromo-2-fluorophenyl)-N-ethyl-N-methylethanamine
CID 115259643
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042482
N-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylacetamide
CID 115191354
3-[2-(2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 94259708
2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde
CID 115223440
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid
CID 115218797
N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine
CID 115202214
3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019134
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol
CID 115135545
3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
CID 106835027
3-(5-bromo-2-fluorophenyl)-N'-methylpropanehydrazide
CID 116846409

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid?
The IUPAC name of 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid (CID 115005644) is 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid?
The canonical SMILES for 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid is CN(CCC(=O)O)CCc1cc(Br)ccc1F.
What is the InChIKey of 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid?
The InChIKey is VSBNYHNCMKHBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-15(7-5-12(16)17)6-4-9-8-10(13)2-3-11(9)14/h2-3,8H,4-7H2,1H3,(H,16,17).
What are the key properties of 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid?
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid has a molecular weight of 304.16 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid is sourced from PubChem (CID 115005644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).