methyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate

C12H11ClF2N2O2 — CID 55086421

IUPACmethyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
SMILESCOC(=O)CCn1c(CCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C12H11ClF2N2O2/c1-19-10(18)4-5-17-9(6-13)16-8-3-2-7(14)11(15)12(8)17/h2-3H,4-6H2,1H3
InChIKeyANSCVCHPJAXPMV-UHFFFAOYSA-N
MW288.68 g/mol
LogP2.62
Rot. Bonds4

About methyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate

methyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate (PubChem CID 55086421) has the molecular formula C12H11ClF2N2O2 and a molecular weight of 288.68 g/mol. Its IUPAC name is methyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
PubChem CID55086421
Molecular FormulaC12H11ClF2N2O2
Molecular Weight288.68 g/mol
Exact Mass288.05
IUPAC Namemethyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
SMILESCOC(=O)CCn1c(CCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C12H11ClF2N2O2/c1-19-10(18)4-5-17-9(6-13)16-8-3-2-7(14)11(15)12(8)17/h2-3H,4-6H2,1H3
InChIKeyANSCVCHPJAXPMV-UHFFFAOYSA-N
XLogP2.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.68
LogP ≤ 52.62
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 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate?
The IUPAC name of methyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate (CID 55086421) is methyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate is COC(=O)CCn1c(CCl)nc2ccc(F)c(F)c21.
What is the InChIKey of methyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate?
The InChIKey is ANSCVCHPJAXPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2O2/c1-19-10(18)4-5-17-9(6-13)16-8-3-2-7(14)11(15)12(8)17/h2-3H,4-6H2,1H3.
What are the key properties of methyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate?
methyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate has a molecular weight of 288.68 g/mol, XLogP of 2.62, 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)-6,7-difluorobenzimidazol-1-yl]propanoate is sourced from PubChem (CID 55086421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).