methyl 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]propanoate

C13H14ClFN2O2 — CID 103593536

IUPACmethyl 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1c(CCl)nc2cc(F)c(C)cc21
InChIInChI=1S/C13H14ClFN2O2/c1-7-4-11-10(5-9(7)15)16-12(6-14)17(11)8(2)13(18)19-3/h4-5,8H,6H2,1-3H3
InChIKeySSQDANHWZUHISN-UHFFFAOYSA-N
MW284.72 g/mol
LogP2.96
Rot. Bonds3

About methyl 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]propanoate

methyl 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]propanoate (PubChem CID 103593536) has the molecular formula C13H14ClFN2O2 and a molecular weight of 284.72 g/mol. Its IUPAC name is methyl 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]propanoate
PubChem CID103593536
Molecular FormulaC13H14ClFN2O2
Molecular Weight284.72 g/mol
Exact Mass284.07
IUPAC Namemethyl 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1c(CCl)nc2cc(F)c(C)cc21
InChIInChI=1S/C13H14ClFN2O2/c1-7-4-11-10(5-9(7)15)16-12(6-14)17(11)8(2)13(18)19-3/h4-5,8H,6H2,1-3H3
InChIKeySSQDANHWZUHISN-UHFFFAOYSA-N
XLogP2.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 52.96
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-fluoro-6-methylbenzimidazol-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-fluoro-6-methylbenzimidazol-1-yl]propanoate?
The IUPAC name of methyl 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]propanoate (CID 103593536) is methyl 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]propanoate is COC(=O)C(C)n1c(CCl)nc2cc(F)c(C)cc21.
What is the InChIKey of methyl 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]propanoate?
The InChIKey is SSQDANHWZUHISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O2/c1-7-4-11-10(5-9(7)15)16-12(6-14)17(11)8(2)13(18)19-3/h4-5,8H,6H2,1-3H3.
What are the key properties of methyl 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]propanoate?
methyl 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]propanoate has a molecular weight of 284.72 g/mol, XLogP of 2.96, 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-fluoro-6-methylbenzimidazol-1-yl]propanoate is sourced from PubChem (CID 103593536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).