tert-butyl 3-[(2-bromo-5-fluorophenyl)methyl]-2-oxoimidazole-1-carboxylate

C15H16BrFN2O3 — CID 102283243

IUPACtert-butyl 3-[(2-bromo-5-fluorophenyl)methyl]-2-oxoimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccn(Cc2cc(F)ccc2Br)c1=O
InChIInChI=1S/C15H16BrFN2O3/c1-15(2,3)22-14(21)19-7-6-18(13(19)20)9-10-8-11(17)4-5-12(10)16/h4-8H,9H2,1-3H3
InChIKeyVPZQFEMDCKBXHK-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.38
Rot. Bonds2

About tert-butyl 3-[(2-bromo-5-fluorophenyl)methyl]-2-oxoimidazole-1-carboxylate

tert-butyl 3-[(2-bromo-5-fluorophenyl)methyl]-2-oxoimidazole-1-carboxylate (PubChem CID 102283243) has the molecular formula C15H16BrFN2O3 and a molecular weight of 371.21 g/mol. Its IUPAC name is tert-butyl 3-[(2-bromo-5-fluorophenyl)methyl]-2-oxoimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-bromo-5-fluorophenyl)methyl]-2-oxoimidazole-1-carboxylate
PubChem CID102283243
Molecular FormulaC15H16BrFN2O3
Molecular Weight371.21 g/mol
Exact Mass370.03
IUPAC Nametert-butyl 3-[(2-bromo-5-fluorophenyl)methyl]-2-oxoimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccn(Cc2cc(F)ccc2Br)c1=O
InChIInChI=1S/C15H16BrFN2O3/c1-15(2,3)22-14(21)19-7-6-18(13(19)20)9-10-8-11(17)4-5-12(10)16/h4-8H,9H2,1-3H3
InChIKeyVPZQFEMDCKBXHK-UHFFFAOYSA-N
XLogP3.38
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-bromo-5-fluorophenyl)methyl]-2-oxoimidazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-bromo-5-fluorophenyl)methyl]-2-oxoimidazole-1-carboxylate (CID 102283243) is tert-butyl 3-[(2-bromo-5-fluorophenyl)methyl]-2-oxoimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-bromo-5-fluorophenyl)methyl]-2-oxoimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-bromo-5-fluorophenyl)methyl]-2-oxoimidazole-1-carboxylate is CC(C)(C)OC(=O)n1ccn(Cc2cc(F)ccc2Br)c1=O.
What is the InChIKey of tert-butyl 3-[(2-bromo-5-fluorophenyl)methyl]-2-oxoimidazole-1-carboxylate?
The InChIKey is VPZQFEMDCKBXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O3/c1-15(2,3)22-14(21)19-7-6-18(13(19)20)9-10-8-11(17)4-5-12(10)16/h4-8H,9H2,1-3H3.
What are the key properties of tert-butyl 3-[(2-bromo-5-fluorophenyl)methyl]-2-oxoimidazole-1-carboxylate?
tert-butyl 3-[(2-bromo-5-fluorophenyl)methyl]-2-oxoimidazole-1-carboxylate has a molecular weight of 371.21 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-bromo-5-fluorophenyl)methyl]-2-oxoimidazole-1-carboxylate is sourced from PubChem (CID 102283243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).