methyl 3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazole-4-carboxylate

C13H12BrFN2O2 — CID 65172736

IUPACmethyl 3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1Cc1cc(Br)ccc1F
InChIInChI=1S/C13H12BrFN2O2/c1-8-16-6-12(13(18)19-2)17(8)7-9-5-10(14)3-4-11(9)15/h3-6H,7H2,1-2H3
InChIKeyOHRGKOIEEGJKCK-UHFFFAOYSA-N
MW327.15 g/mol
LogP2.93
Rot. Bonds3

About methyl 3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazole-4-carboxylate

methyl 3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazole-4-carboxylate (PubChem CID 65172736) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazole-4-carboxylate
PubChem CID65172736
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Namemethyl 3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1Cc1cc(Br)ccc1F
InChIInChI=1S/C13H12BrFN2O2/c1-8-16-6-12(13(18)19-2)17(8)7-9-5-10(14)3-4-11(9)15/h3-6H,7H2,1-2H3
InChIKeyOHRGKOIEEGJKCK-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66340919
methyl 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate
CID 65171310
N-[[3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 65172284
methyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate
CID 65171109
N-[[3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]propan-1-amine
CID 65173041
methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
CID 102668736
methyl 2-methyl-3-[(1-methylpyrazol-3-yl)methyl]imidazole-4-carboxylate
CID 82869496
methyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazole-4-carboxylate
CID 65171351
methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate
CID 61299463
methyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylimidazole-4-carboxylate
CID 65171005
methyl 2-methyl-3-(4,4,4-trifluorobutyl)imidazole-4-carboxylate
CID 115514376
methyl 3-[(3-ethylimidazol-4-yl)methyl]-2-methylimidazole-4-carboxylate
CID 66154538

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazole-4-carboxylate?
The IUPAC name of methyl 3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazole-4-carboxylate (CID 65172736) is methyl 3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazole-4-carboxylate is COC(=O)c1cnc(C)n1Cc1cc(Br)ccc1F.
What is the InChIKey of methyl 3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazole-4-carboxylate?
The InChIKey is OHRGKOIEEGJKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c1-8-16-6-12(13(18)19-2)17(8)7-9-5-10(14)3-4-11(9)15/h3-6H,7H2,1-2H3.
What are the key properties of methyl 3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazole-4-carboxylate?
methyl 3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazole-4-carboxylate has a molecular weight of 327.15 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 65172736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).