methyl 6,7-difluoro-3H-benzimidazole-4-carboxylate

C9H6F2N2O2 — CID 122686803

IUPACmethyl 6,7-difluoro-3H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(F)c(F)c2nc[nH]c12
InChIInChI=1S/C9H6F2N2O2/c1-15-9(14)4-2-5(10)6(11)8-7(4)12-3-13-8/h2-3H,1H3,(H,12,13)
InChIKeyCMNTUNQGMQBYDK-UHFFFAOYSA-N
MW212.16 g/mol
LogP1.63
Rot. Bonds1

About methyl 6,7-difluoro-3H-benzimidazole-4-carboxylate

methyl 6,7-difluoro-3H-benzimidazole-4-carboxylate (PubChem CID 122686803) has the molecular formula C9H6F2N2O2 and a molecular weight of 212.16 g/mol. Its IUPAC name is methyl 6,7-difluoro-3H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-difluoro-3H-benzimidazole-4-carboxylate
PubChem CID122686803
Molecular FormulaC9H6F2N2O2
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Namemethyl 6,7-difluoro-3H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(F)c(F)c2nc[nH]c12
InChIInChI=1S/C9H6F2N2O2/c1-15-9(14)4-2-5(10)6(11)8-7(4)12-3-13-8/h2-3H,1H3,(H,12,13)
InChIKeyCMNTUNQGMQBYDK-UHFFFAOYSA-N
XLogP1.63
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6,7-difluoro-3H-benzimidazole-4-carboxamide
CID 130980136
methyl 7-methoxy-1H-benzimidazole-4-carboxylate
CID 22663455
methyl 2,3-difluoro-5-formylbenzoate
CID 115021891
methyl 6-fluoro-1H-pyrrolo[3,2-b]pyridine-3-carboxylate
CID 135396956
methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate
CID 142807797
methyl 4,5-difluoro-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-2-carboxylate
CID 163443567
methyl 6-(4-fluorophenyl)-4-oxo-3H-pyrido[3,2-d]pyrimidine-8-carboxylate
CID 169243031
methyl 4-bromo-5-fluoro-1H-indazole-7-carboxylate
CID 167501849
methyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate
CID 102614880
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
methyl 4-amino-1H-benzimidazole-5-carboxylate
CID 131010029
methyl 3-fluoro-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
CID 123135144

Frequently Asked Questions

What is the IUPAC name of methyl 6,7-difluoro-3H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 6,7-difluoro-3H-benzimidazole-4-carboxylate (CID 122686803) is methyl 6,7-difluoro-3H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 6,7-difluoro-3H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 6,7-difluoro-3H-benzimidazole-4-carboxylate is COC(=O)c1cc(F)c(F)c2nc[nH]c12.
What is the InChIKey of methyl 6,7-difluoro-3H-benzimidazole-4-carboxylate?
The InChIKey is CMNTUNQGMQBYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N2O2/c1-15-9(14)4-2-5(10)6(11)8-7(4)12-3-13-8/h2-3H,1H3,(H,12,13).
What are the key properties of methyl 6,7-difluoro-3H-benzimidazole-4-carboxylate?
methyl 6,7-difluoro-3H-benzimidazole-4-carboxylate has a molecular weight of 212.16 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-difluoro-3H-benzimidazole-4-carboxylate is sourced from PubChem (CID 122686803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).