2-bromo-2-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid

C8H6BrF3N2O2 — CID 121348147

IUPAC2-bromo-2-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid
SMILESCC(Br)(C(=O)O)c1cnc(C(F)(F)F)cn1
InChIInChI=1S/C8H6BrF3N2O2/c1-7(9,6(15)16)4-2-14-5(3-13-4)8(10,11)12/h2-3H,1H3,(H,15,16)
InChIKeyVHXCLXHGIXDEFP-UHFFFAOYSA-N
MW299.05 g/mol
LogP2.19
Rot. Bonds2

About 2-bromo-2-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid

2-bromo-2-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid (PubChem CID 121348147) has the molecular formula C8H6BrF3N2O2 and a molecular weight of 299.05 g/mol. Its IUPAC name is 2-bromo-2-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name2-bromo-2-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid
PubChem CID121348147
Molecular FormulaC8H6BrF3N2O2
Molecular Weight299.05 g/mol
Exact Mass297.96
IUPAC Name2-bromo-2-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid
SMILESCC(Br)(C(=O)O)c1cnc(C(F)(F)F)cn1
InChIInChI=1S/C8H6BrF3N2O2/c1-7(9,6(15)16)4-2-14-5(3-13-4)8(10,11)12/h2-3H,1H3,(H,15,16)
InChIKeyVHXCLXHGIXDEFP-UHFFFAOYSA-N
XLogP2.19
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.05
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-2-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;6-(trifluoromethyl)pyridin-3-ol
CID 162333498
2,2-difluoro-2-[6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 151780532
2,2-dihydroxy-1-[5-(trifluoromethyl)pyrazin-2-yl]ethanone
CID 171098992
2-[5-hydroxy-2-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 131472859
trimethyl-[5-(trifluoromethyl)pyrazin-2-yl]stannane
CID 131748996
2-chloro-5-(trifluoromethyl)pyrazine;ethane
CID 144826305
2-bromo-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 114329026
3-oxo-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypropanoic acid
CID 126666663
5-borono-2-(trifluoromethyl)pyridine-4-carboxylic acid
CID 91882810
[5-(trifluoromethyl)pyrazin-2-yl]boronic acid
CID 119086011
2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 162738078
bis[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 87948655

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid?
The IUPAC name of 2-bromo-2-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid (CID 121348147) is 2-bromo-2-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid.
What is the SMILES notation for 2-bromo-2-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid?
The canonical SMILES for 2-bromo-2-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid is CC(Br)(C(=O)O)c1cnc(C(F)(F)F)cn1.
What is the InChIKey of 2-bromo-2-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid?
The InChIKey is VHXCLXHGIXDEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N2O2/c1-7(9,6(15)16)4-2-14-5(3-13-4)8(10,11)12/h2-3H,1H3,(H,15,16).
What are the key properties of 2-bromo-2-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid?
2-bromo-2-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid has a molecular weight of 299.05 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 121348147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).