methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate

C11H9BrF2N2O2 — CID 146458630

IUPACmethyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2nc(C(F)F)n(C)c2c1
InChIInChI=1S/C11H9BrF2N2O2/c1-16-7-4-5(11(17)18-2)3-6(12)8(7)15-10(16)9(13)14/h3-4,9H,1-2H3
InChIKeyBZXWLUHHYZDCNR-UHFFFAOYSA-N
MW319.11 g/mol
LogP3.06
Rot. Bonds2

About methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate

methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate (PubChem CID 146458630) has the molecular formula C11H9BrF2N2O2 and a molecular weight of 319.11 g/mol. Its IUPAC name is methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate
PubChem CID146458630
Molecular FormulaC11H9BrF2N2O2
Molecular Weight319.11 g/mol
Exact Mass317.98
IUPAC Namemethyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2nc(C(F)F)n(C)c2c1
InChIInChI=1S/C11H9BrF2N2O2/c1-16-7-4-5(11(17)18-2)3-6(12)8(7)15-10(16)9(13)14/h3-4,9H,1-2H3
InChIKeyBZXWLUHHYZDCNR-UHFFFAOYSA-N
XLogP3.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylic acid
CID 146458701
methyl 7-(4-fluorophenyl)-3-methyl-2-propan-2-ylbenzimidazole-5-carboxylate
CID 66690413
methyl 7-bromo-1-cyclopropyl-2-(difluoromethyl)benzimidazole-5-carboxylate
CID 146458753
methyl 2-bromo-6-(difluoromethyl)pyridine-4-carboxylate
CID 130095241
methyl 2-bromo-1-methylindole-6-carboxylate
CID 131471893
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate
CID 138495450
methyl 4-bromo-2-iodo-1,3-benzoxazole-6-carboxylate
CID 138495449
4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate
CID 159541416
methyl 2-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate
CID 134670391
methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate
CID 131537933
methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 166067492

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate (CID 146458630) is methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate is COC(=O)c1cc(Br)c2nc(C(F)F)n(C)c2c1.
What is the InChIKey of methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate?
The InChIKey is BZXWLUHHYZDCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N2O2/c1-16-7-4-5(11(17)18-2)3-6(12)8(7)15-10(16)9(13)14/h3-4,9H,1-2H3.
What are the key properties of methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate?
methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate has a molecular weight of 319.11 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 146458630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).