methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate

C16H14FN3O2 — CID 142807797

IUPACmethyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]cnc2c(F)c1Nc1ccc(C)cc1
InChIInChI=1S/C16H14FN3O2/c1-9-3-5-10(6-4-9)20-14-11(16(21)22-2)7-12-15(13(14)17)19-8-18-12/h3-8,20H,1-2H3,(H,18,19)
InChIKeyAVPOKSJKFMJGTB-UHFFFAOYSA-N
MW299.31 g/mol
LogP3.54
Rot. Bonds3

About methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate

methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate (PubChem CID 142807797) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate
PubChem CID142807797
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Namemethyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]cnc2c(F)c1Nc1ccc(C)cc1
InChIInChI=1S/C16H14FN3O2/c1-9-3-5-10(6-4-9)20-14-11(16(21)22-2)7-12-15(13(14)17)19-8-18-12/h3-8,20H,1-2H3,(H,18,19)
InChIKeyAVPOKSJKFMJGTB-UHFFFAOYSA-N
XLogP3.54
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-amino-3-fluoro-2-(2-methylanilino)-5-nitrobenzoate;methyl 7-fluoro-6-(2-methylanilino)-3H-benzimidazole-5-carboxylate
CID 158329558
6-(4-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide
CID 91194605
methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate
CID 68817775
6-(4-bromo-2-methylanilino)-N-cyclopropyl-7-fluoro-N-methoxy-3H-benzimidazole-5-carboxamide
CID 174480602
6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid
CID 21114208
methyl 6,7-difluoro-3H-benzimidazole-4-carboxylate
CID 122686803
methyl 7-fluoro-6-(3-fluoro-4-iodoanilino)-3-methyl-2,1-benzoxazole-5-carboxylate
CID 118123889
methyl 2-(4-fluoroanilino)-4-(4-methylphenyl)benzoate;propane
CID 143291749
methyl 6-methoxy-5-methyl-1H-benzimidazole-4-carboxylate
CID 68793766
methyl 4-amino-1H-benzimidazole-5-carboxylate
CID 131010029
methyl 6-(4-fluorophenyl)-4-oxo-3H-pyrido[3,2-d]pyrimidine-8-carboxylate
CID 169243031
dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate
CID 21058668

Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate (CID 142807797) is methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate is COC(=O)c1cc2[nH]cnc2c(F)c1Nc1ccc(C)cc1.
What is the InChIKey of methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate?
The InChIKey is AVPOKSJKFMJGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2/c1-9-3-5-10(6-4-9)20-14-11(16(21)22-2)7-12-15(13(14)17)19-8-18-12/h3-8,20H,1-2H3,(H,18,19).
What are the key properties of methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate?
methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate has a molecular weight of 299.31 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 142807797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).