methyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate

C13H12BrFN2O2 — CID 154028600

IUPACmethyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCOC(=O)c1c(F)nc(Br)n1C(C)c1ccccc1
InChIInChI=1S/C13H12BrFN2O2/c1-8(9-6-4-3-5-7-9)17-10(12(18)19-2)11(15)16-13(17)14/h3-8H,1-2H3
InChIKeyVWFLCRWMVOMHJD-UHFFFAOYSA-N
MW327.15 g/mol
LogP3.18
Rot. Bonds3

About methyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate

methyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate (PubChem CID 154028600) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is methyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate
PubChem CID154028600
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Namemethyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCOC(=O)c1c(F)nc(Br)n1C(C)c1ccccc1
InChIInChI=1S/C13H12BrFN2O2/c1-8(9-6-4-3-5-7-9)17-10(12(18)19-2)11(15)16-13(17)14/h3-8H,1-2H3
InChIKeyVWFLCRWMVOMHJD-UHFFFAOYSA-N
XLogP3.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylic acid
CID 174996571
tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate
CID 102592899
ethyl 5-bromo-2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-difluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propyl 2-bromo-5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 158975351
methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436740
ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436726
dimethyl 5-methyl-1-(1-phenylethyl)pyrrole-2,4-dicarboxylate
CID 12027886
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone
CID 167321275
methyl 5-amino-1-[1-(4-bromophenyl)ethyl]-2-ethylimidazole-4-carboxylate
CID 103545043
methyl 2-(oxomethylidene)-1-(1-phenylethyl)pyridine-3-carboxylate
CID 141211992
tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321561
methyl 4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate
CID 3355994
methyl 3-ethyl-5-methyl-1-(1-phenylethyl)pyrazole-4-carboxylate
CID 152766638

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate?
The IUPAC name of methyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate (CID 154028600) is methyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate?
The canonical SMILES for methyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate is COC(=O)c1c(F)nc(Br)n1C(C)c1ccccc1.
What is the InChIKey of methyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate?
The InChIKey is VWFLCRWMVOMHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c1-8(9-6-4-3-5-7-9)17-10(12(18)19-2)11(15)16-13(17)14/h3-8H,1-2H3.
What are the key properties of methyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate?
methyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate has a molecular weight of 327.15 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-fluoro-3-(1-phenylethyl)imidazole-4-carboxylate is sourced from PubChem (CID 154028600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).