methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate

C12H12ClFN2O2 — CID 61295205

IUPACmethyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
SMILESCOC(=O)CCn1c(CCl)nc2cc(F)ccc21
InChIInChI=1S/C12H12ClFN2O2/c1-18-12(17)4-5-16-10-3-2-8(14)6-9(10)15-11(16)7-13/h2-3,6H,4-5,7H2,1H3
InChIKeyVISDUBGRNCAZBR-UHFFFAOYSA-N
MW270.69 g/mol
LogP2.48
Rot. Bonds4

About methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate

methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate (PubChem CID 61295205) has the molecular formula C12H12ClFN2O2 and a molecular weight of 270.69 g/mol. Its IUPAC name is methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
PubChem CID61295205
Molecular FormulaC12H12ClFN2O2
Molecular Weight270.69 g/mol
Exact Mass270.06
IUPAC Namemethyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
SMILESCOC(=O)CCn1c(CCl)nc2cc(F)ccc21
InChIInChI=1S/C12H12ClFN2O2/c1-18-12(17)4-5-16-10-3-2-8(14)6-9(10)15-11(16)7-13/h2-3,6H,4-5,7H2,1H3
InChIKeyVISDUBGRNCAZBR-UHFFFAOYSA-N
XLogP2.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.69
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]pentanamide
CID 106240434
methyl 3-[2-(chloromethyl)imidazo[4,5-c]pyridin-1-yl]propanoate
CID 79292098
methyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate
CID 61292993
methyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
CID 55086421
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-methylacetamide
CID 43661029
2-(chloromethyl)-5-fluoro-1-(4-fluorobutyl)benzimidazole
CID 90307136
2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole
CID 107817097
methyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 54960515
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-propylacetamide
CID 43661209
methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate
CID 43659664
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide
CID 82332381
ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate
CID 64577778

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate?
The IUPAC name of methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate (CID 61295205) is methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate is COC(=O)CCn1c(CCl)nc2cc(F)ccc21.
What is the InChIKey of methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate?
The InChIKey is VISDUBGRNCAZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2/c1-18-12(17)4-5-16-10-3-2-8(14)6-9(10)15-11(16)7-13/h2-3,6H,4-5,7H2,1H3.
What are the key properties of methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate?
methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate has a molecular weight of 270.69 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate is sourced from PubChem (CID 61295205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).