methyl 7-bromo-1-cyclopropyl-2-(difluoromethyl)benzimidazole-5-carboxylate

C13H11BrF2N2O2 — CID 146458753

IUPACmethyl 7-bromo-1-cyclopropyl-2-(difluoromethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)nc(C(F)F)n2C1CC1
InChIInChI=1S/C13H11BrF2N2O2/c1-20-13(19)6-4-8(14)10-9(5-6)17-12(11(15)16)18(10)7-2-3-7/h4-5,7,11H,2-3H2,1H3
InChIKeyRFJFWUCNKOHUAC-UHFFFAOYSA-N
MW345.14 g/mol
LogP3.86
Rot. Bonds3

About methyl 7-bromo-1-cyclopropyl-2-(difluoromethyl)benzimidazole-5-carboxylate

methyl 7-bromo-1-cyclopropyl-2-(difluoromethyl)benzimidazole-5-carboxylate (PubChem CID 146458753) has the molecular formula C13H11BrF2N2O2 and a molecular weight of 345.14 g/mol. Its IUPAC name is methyl 7-bromo-1-cyclopropyl-2-(difluoromethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-1-cyclopropyl-2-(difluoromethyl)benzimidazole-5-carboxylate
PubChem CID146458753
Molecular FormulaC13H11BrF2N2O2
Molecular Weight345.14 g/mol
Exact Mass344.00
IUPAC Namemethyl 7-bromo-1-cyclopropyl-2-(difluoromethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)nc(C(F)F)n2C1CC1
InChIInChI=1S/C13H11BrF2N2O2/c1-20-13(19)6-4-8(14)10-9(5-6)17-12(11(15)16)18(10)7-2-3-7/h4-5,7,11H,2-3H2,1H3
InChIKeyRFJFWUCNKOHUAC-UHFFFAOYSA-N
XLogP3.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1S,4S)-9-bromo-4-hydroxy-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate
CID 146458597
methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate
CID 146458630
methyl 7-bromo-2-methyl-1-propylbenzimidazole-5-carboxylate
CID 75487822
methyl (2S)-9-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate
CID 150511749
methyl 2-bromo-6-(difluoromethyl)pyridine-4-carboxylate
CID 130095241
N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
CID 146507912
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 2-(6-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)-1-cyclopropylbenzimidazole-5-carboxylate
CID 164554131
methyl 1-cyclopropyl-5-methoxybenzimidazole-2-carboxylate
CID 112617626
methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate
CID 66690849
methyl 2-(bromomethyl)-6-(difluoromethyl)pyridine-4-carboxylate
CID 134670391
methyl 5-bromoquinazoline-7-carboxylate
CID 171373776

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-1-cyclopropyl-2-(difluoromethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 7-bromo-1-cyclopropyl-2-(difluoromethyl)benzimidazole-5-carboxylate (CID 146458753) is methyl 7-bromo-1-cyclopropyl-2-(difluoromethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-1-cyclopropyl-2-(difluoromethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 7-bromo-1-cyclopropyl-2-(difluoromethyl)benzimidazole-5-carboxylate is COC(=O)c1cc(Br)c2c(c1)nc(C(F)F)n2C1CC1.
What is the InChIKey of methyl 7-bromo-1-cyclopropyl-2-(difluoromethyl)benzimidazole-5-carboxylate?
The InChIKey is RFJFWUCNKOHUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O2/c1-20-13(19)6-4-8(14)10-9(5-6)17-12(11(15)16)18(10)7-2-3-7/h4-5,7,11H,2-3H2,1H3.
What are the key properties of methyl 7-bromo-1-cyclopropyl-2-(difluoromethyl)benzimidazole-5-carboxylate?
methyl 7-bromo-1-cyclopropyl-2-(difluoromethyl)benzimidazole-5-carboxylate has a molecular weight of 345.14 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-1-cyclopropyl-2-(difluoromethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 146458753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).