2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid

C12H13BrF3NO2 — CID 122036887

IUPAC2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H13BrF3NO2/c1-7(11(18)19)17(2)6-8-5-9(12(14,15)16)3-4-10(8)13/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyJIYZUEKGVUDFOK-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.37
Rot. Bonds4

About 2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid

2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid (PubChem CID 122036887) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is 2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
PubChem CID122036887
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Name2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H13BrF3NO2/c1-7(11(18)19)17(2)6-8-5-9(12(14,15)16)3-4-10(8)13/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyJIYZUEKGVUDFOK-UHFFFAOYSA-N
XLogP3.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122037242
N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 145448262
2-[[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]phenol
CID 72722956
2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid
CID 122036729
2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 105372419
2-[(2-hydroxyphenyl)methyl-methylamino]propanoic acid
CID 65060241
2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 62638705
2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one
CID 114043605
2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid
CID 122036879
2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913394
tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 162340809
(2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal
CID 125491578

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid?
The IUPAC name of 2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid (CID 122036887) is 2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid?
The InChIKey is JIYZUEKGVUDFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-7(11(18)19)17(2)6-8-5-9(12(14,15)16)3-4-10(8)13/h3-5,7H,6H2,1-2H3,(H,18,19).
What are the key properties of 2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid?
2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid has a molecular weight of 340.14 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 122036887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).