methyl 3-(2-fluoro-2-methyl-3H-benzimidazol-1-yl)benzoate

C16H15FN2O2 — CID 67129076

IUPACmethyl 3-(2-fluoro-2-methyl-3H-benzimidazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(N2c3ccccc3NC2(C)F)c1
InChIInChI=1S/C16H15FN2O2/c1-16(17)18-13-8-3-4-9-14(13)19(16)12-7-5-6-11(10-12)15(20)21-2/h3-10,18H,1-2H3
InChIKeyKBPGJYAEXWLKPT-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.68
Rot. Bonds2

About methyl 3-(2-fluoro-2-methyl-3H-benzimidazol-1-yl)benzoate

methyl 3-(2-fluoro-2-methyl-3H-benzimidazol-1-yl)benzoate (PubChem CID 67129076) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is methyl 3-(2-fluoro-2-methyl-3H-benzimidazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-fluoro-2-methyl-3H-benzimidazol-1-yl)benzoate
PubChem CID67129076
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Namemethyl 3-(2-fluoro-2-methyl-3H-benzimidazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(N2c3ccccc3NC2(C)F)c1
InChIInChI=1S/C16H15FN2O2/c1-16(17)18-13-8-3-4-9-14(13)19(16)12-7-5-6-11(10-12)15(20)21-2/h3-10,18H,1-2H3
InChIKeyKBPGJYAEXWLKPT-UHFFFAOYSA-N
XLogP3.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl 3-(2-fluoro-2-methyl-3H-benzimidazol-1-yl)benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-fluoro-2-methyl-3H-benzimidazol-1-yl)benzoate?
The IUPAC name of methyl 3-(2-fluoro-2-methyl-3H-benzimidazol-1-yl)benzoate (CID 67129076) is methyl 3-(2-fluoro-2-methyl-3H-benzimidazol-1-yl)benzoate.
What is the SMILES notation for methyl 3-(2-fluoro-2-methyl-3H-benzimidazol-1-yl)benzoate?
The canonical SMILES for methyl 3-(2-fluoro-2-methyl-3H-benzimidazol-1-yl)benzoate is COC(=O)c1cccc(N2c3ccccc3NC2(C)F)c1.
What is the InChIKey of methyl 3-(2-fluoro-2-methyl-3H-benzimidazol-1-yl)benzoate?
The InChIKey is KBPGJYAEXWLKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-16(17)18-13-8-3-4-9-14(13)19(16)12-7-5-6-11(10-12)15(20)21-2/h3-10,18H,1-2H3.
What are the key properties of methyl 3-(2-fluoro-2-methyl-3H-benzimidazol-1-yl)benzoate?
methyl 3-(2-fluoro-2-methyl-3H-benzimidazol-1-yl)benzoate has a molecular weight of 286.31 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-fluoro-2-methyl-3H-benzimidazol-1-yl)benzoate is sourced from PubChem (CID 67129076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).