3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid

C10H9BrF3NO2 — CID 117496566

IUPAC3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C10H9BrF3NO2/c11-7-3-1-2-6(10(12,13)14)8(7)5(4-15)9(16)17/h1-3,5H,4,15H2,(H,16,17)
InChIKeyXMIOGYYJTOYVQK-UHFFFAOYSA-N
MW312.09 g/mol
LogP2.59
Rot. Bonds3

About 3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid

3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 117496566) has the molecular formula C10H9BrF3NO2 and a molecular weight of 312.09 g/mol. Its IUPAC name is 3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid
PubChem CID117496566
Molecular FormulaC10H9BrF3NO2
Molecular Weight312.09 g/mol
Exact Mass310.98
IUPAC Name3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1c(Br)cccc1C(F)(F)F
InChIInChI=1S/C10H9BrF3NO2/c11-7-3-1-2-6(10(12,13)14)8(7)5(4-15)9(16)17/h1-3,5H,4,15H2,(H,16,17)
InChIKeyXMIOGYYJTOYVQK-UHFFFAOYSA-N
XLogP2.59
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.09
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid
CID 84706093
2-amino-1-[2-bromo-6-(trifluoromethyl)phenyl]ethanol
CID 117456631
2-[2-bromo-6-(trifluoromethyl)phenyl]propan-1-amine
CID 117452946
2-amino-1-[2-bromo-6-(trifluoromethyl)phenyl]ethanone
CID 117452873
(2S)-2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 66512908
3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117470303
3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117443751
3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid
CID 117116283
2-(2,6-dibromophenyl)butanoic acid
CID 130134758
[2-bromo-6-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 119018838
(2R)-2-[2-fluoro-6-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 57032402
3-amino-2-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 117116266

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid (CID 117496566) is 3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid is NCC(C(=O)O)c1c(Br)cccc1C(F)(F)F.
What is the InChIKey of 3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is XMIOGYYJTOYVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO2/c11-7-3-1-2-6(10(12,13)14)8(7)5(4-15)9(16)17/h1-3,5H,4,15H2,(H,16,17).
What are the key properties of 3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid?
3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 312.09 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 117496566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).