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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Related Compounds

methyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate
CID 154028600
ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436726
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone
CID 167321275
2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylic acid
CID 139436729
3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid
CID 155893876
methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436740
tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate
CID 102592899
(1R)-1-[1-[(1S)-1-phenylethyl]benzimidazol-2-yl]propan-1-ol
CID 40692444
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
S-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate
CID 155325847
(2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325686
1-[(1R)-1-phenylethyl]pyrrole-2-carboxylic acid
CID 45480522

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).