2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylic acid

C12H10BrFN2O2 — CID 174996571

IUPAC2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylic acid
SMILESCC(c1ccccc1)n1c(Br)nc(F)c1C(=O)O
InChIInChI=1S/C12H10BrFN2O2/c1-7(8-5-3-2-4-6-8)16-9(11(17)18)10(14)15-12(16)13/h2-7H,1H3,(H,17,18)
InChIKeyVEZKMFHSPASWON-UHFFFAOYSA-N
MW313.13 g/mol
LogP3.09
Rot. Bonds3

About 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylic acid

2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylic acid (PubChem CID 174996571) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylic acid
PubChem CID174996571
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Name2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylic acid
SMILESCC(c1ccccc1)n1c(Br)nc(F)c1C(=O)O
InChIInChI=1S/C12H10BrFN2O2/c1-7(8-5-3-2-4-6-8)16-9(11(17)18)10(14)15-12(16)13/h2-7H,1H3,(H,17,18)
InChIKeyVEZKMFHSPASWON-UHFFFAOYSA-N
XLogP3.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylic acid?
The IUPAC name of 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylic acid (CID 174996571) is 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylic acid?
The canonical SMILES for 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylic acid is CC(c1ccccc1)n1c(Br)nc(F)c1C(=O)O.
What is the InChIKey of 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylic acid?
The InChIKey is VEZKMFHSPASWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c1-7(8-5-3-2-4-6-8)16-9(11(17)18)10(14)15-12(16)13/h2-7H,1H3,(H,17,18).
What are the key properties of 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylic acid?
2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylic acid has a molecular weight of 313.13 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 174996571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).