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

C13H14ClFN2O2 — CID 61499559

IUPACmethyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1c(CCCl)nc2cc(F)ccc21
InChIInChI=1S/C13H14ClFN2O2/c1-8(13(18)19-2)17-11-4-3-9(15)7-10(11)16-12(17)5-6-14/h3-4,7-8H,5-6H2,1-2H3
InChIKeyLFICWHUYNKGFHR-UHFFFAOYSA-N
MW284.72 g/mol
LogP2.69
Rot. Bonds4

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

methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate (PubChem CID 61499559) has the molecular formula C13H14ClFN2O2 and a molecular weight of 284.72 g/mol. Its IUPAC name is methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate
PubChem CID61499559
Molecular FormulaC13H14ClFN2O2
Molecular Weight284.72 g/mol
Exact Mass284.07
IUPAC Namemethyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1c(CCCl)nc2cc(F)ccc21
InChIInChI=1S/C13H14ClFN2O2/c1-8(13(18)19-2)17-11-4-3-9(15)7-10(11)16-12(17)5-6-14/h3-4,7-8H,5-6H2,1-2H3
InChIKeyLFICWHUYNKGFHR-UHFFFAOYSA-N
XLogP2.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate?
The IUPAC name of methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate (CID 61499559) is methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate is COC(=O)C(C)n1c(CCCl)nc2cc(F)ccc21.
What is the InChIKey of methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate?
The InChIKey is LFICWHUYNKGFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O2/c1-8(13(18)19-2)17-11-4-3-9(15)7-10(11)16-12(17)5-6-14/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate?
methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate has a molecular weight of 284.72 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate is sourced from PubChem (CID 61499559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).