methyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate

C12H12ClFN2O2 — CID 54960515

IUPACmethyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1c(CCl)nc2cc(F)ccc21
InChIInChI=1S/C12H12ClFN2O2/c1-7(12(17)18-2)16-10-4-3-8(14)5-9(10)15-11(16)6-13/h3-5,7H,6H2,1-2H3
InChIKeyRYOYZTUZWFUJRJ-UHFFFAOYSA-N
MW270.69 g/mol
LogP2.65
Rot. Bonds3

About methyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate

methyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate (PubChem CID 54960515) has the molecular formula C12H12ClFN2O2 and a molecular weight of 270.69 g/mol. Its IUPAC name is methyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
PubChem CID54960515
Molecular FormulaC12H12ClFN2O2
Molecular Weight270.69 g/mol
Exact Mass270.06
IUPAC Namemethyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1c(CCl)nc2cc(F)ccc21
InChIInChI=1S/C12H12ClFN2O2/c1-7(12(17)18-2)16-10-4-3-8(14)5-9(10)15-11(16)6-13/h3-5,7H,6H2,1-2H3
InChIKeyRYOYZTUZWFUJRJ-UHFFFAOYSA-N
XLogP2.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.69
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate 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 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate?
The IUPAC name of methyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate (CID 54960515) is methyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate is COC(=O)C(C)n1c(CCl)nc2cc(F)ccc21.
What is the InChIKey of methyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate?
The InChIKey is RYOYZTUZWFUJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2/c1-7(12(17)18-2)16-10-4-3-8(14)5-9(10)15-11(16)6-13/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate?
methyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate has a molecular weight of 270.69 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate is sourced from PubChem (CID 54960515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).