2-methylpropyl 5-bromo-4-fluoro-2-methylbenzimidazole-1-carboxylate

C13H14BrFN2O2 — CID 68777136

IUPAC2-methylpropyl 5-bromo-4-fluoro-2-methylbenzimidazole-1-carboxylate
SMILESCc1nc2c(F)c(Br)ccc2n1C(=O)OCC(C)C
InChIInChI=1S/C13H14BrFN2O2/c1-7(2)6-19-13(18)17-8(3)16-12-10(17)5-4-9(14)11(12)15/h4-5,7H,6H2,1-3H3
InChIKeyMMASRMORQDJPKU-UHFFFAOYSA-N
MW329.17 g/mol
LogP3.89
Rot. Bonds2

About 2-methylpropyl 5-bromo-4-fluoro-2-methylbenzimidazole-1-carboxylate

2-methylpropyl 5-bromo-4-fluoro-2-methylbenzimidazole-1-carboxylate (PubChem CID 68777136) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is 2-methylpropyl 5-bromo-4-fluoro-2-methylbenzimidazole-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-bromo-4-fluoro-2-methylbenzimidazole-1-carboxylate
PubChem CID68777136
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Name2-methylpropyl 5-bromo-4-fluoro-2-methylbenzimidazole-1-carboxylate
SMILESCc1nc2c(F)c(Br)ccc2n1C(=O)OCC(C)C
InChIInChI=1S/C13H14BrFN2O2/c1-7(2)6-19-13(18)17-8(3)16-12-10(17)5-4-9(14)11(12)15/h4-5,7H,6H2,1-3H3
InChIKeyMMASRMORQDJPKU-UHFFFAOYSA-N
XLogP3.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-bromo-4-fluoro-2-methylbenzimidazole-1-carboxylate?
The IUPAC name of 2-methylpropyl 5-bromo-4-fluoro-2-methylbenzimidazole-1-carboxylate (CID 68777136) is 2-methylpropyl 5-bromo-4-fluoro-2-methylbenzimidazole-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-bromo-4-fluoro-2-methylbenzimidazole-1-carboxylate?
The canonical SMILES for 2-methylpropyl 5-bromo-4-fluoro-2-methylbenzimidazole-1-carboxylate is Cc1nc2c(F)c(Br)ccc2n1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 5-bromo-4-fluoro-2-methylbenzimidazole-1-carboxylate?
The InChIKey is MMASRMORQDJPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-7(2)6-19-13(18)17-8(3)16-12-10(17)5-4-9(14)11(12)15/h4-5,7H,6H2,1-3H3.
What are the key properties of 2-methylpropyl 5-bromo-4-fluoro-2-methylbenzimidazole-1-carboxylate?
2-methylpropyl 5-bromo-4-fluoro-2-methylbenzimidazole-1-carboxylate has a molecular weight of 329.17 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-bromo-4-fluoro-2-methylbenzimidazole-1-carboxylate is sourced from PubChem (CID 68777136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).