methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate

C16H13FN2O2 — CID 115357577

IUPACmethyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3ccc(F)c(C)c3)nc12
InChIInChI=1S/C16H13FN2O2/c1-9-8-10(6-7-12(9)17)15-18-13-5-3-4-11(14(13)19-15)16(20)21-2/h3-8H,1-2H3,(H,18,19)
InChIKeyNNAIWCXVSQLBQO-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.46
Rot. Bonds2

About methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate

methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate (PubChem CID 115357577) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate
PubChem CID115357577
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Namemethyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3ccc(F)c(C)c3)nc12
InChIInChI=1S/C16H13FN2O2/c1-9-8-10(6-7-12(9)17)15-18-13-5-3-4-11(14(13)19-15)16(20)21-2/h3-8H,1-2H3,(H,18,19)
InChIKeyNNAIWCXVSQLBQO-UHFFFAOYSA-N
XLogP3.46
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(3,4-dichlorophenyl)-1H-benzimidazole-4-carboxylate
CID 115357533
methyl 2-(2-bromo-6-fluorophenyl)-1H-benzimidazole-4-carboxylate
CID 114560144
methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate
CID 67201064
4-(4-fluoro-1H-benzimidazol-2-yl)-2-methylaniline
CID 60784143
methyl 2-(2-ethylphenyl)-1H-benzimidazole-4-carboxylate
CID 115357707
methyl 2-(1,5-dimethylpyrazol-4-yl)-1H-benzimidazole-4-carboxylate
CID 115357586
methyl 2-(4-methoxythiophen-2-yl)-1H-benzimidazole-4-carboxylate
CID 115357609
methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate
CID 115357702
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate
CID 113293389
methyl 2-(2,4,6-trimethylanilino)-1H-benzimidazole-4-carboxylate
CID 143959536
2-(3-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 63032812

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate (CID 115357577) is methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(-c3ccc(F)c(C)c3)nc12.
What is the InChIKey of methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate?
The InChIKey is NNAIWCXVSQLBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-9-8-10(6-7-12(9)17)15-18-13-5-3-4-11(14(13)19-15)16(20)21-2/h3-8H,1-2H3,(H,18,19).
What are the key properties of methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate?
methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate has a molecular weight of 284.29 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 115357577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).