methyl 2-[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate

C13H14ClFN2O3 — CID 63597727

IUPACmethyl 2-[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(CCCl)nc2cc(F)c(OC)cc21
InChIInChI=1S/C13H14ClFN2O3/c1-19-11-6-10-9(5-8(11)15)16-12(3-4-14)17(10)7-13(18)20-2/h5-6H,3-4,7H2,1-2H3
InChIKeyXCFSBAACQLINSL-UHFFFAOYSA-N
MW300.72 g/mol
LogP2.14
Rot. Bonds5

About methyl 2-[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate

methyl 2-[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate (PubChem CID 63597727) has the molecular formula C13H14ClFN2O3 and a molecular weight of 300.72 g/mol. Its IUPAC name is methyl 2-[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate
PubChem CID63597727
Molecular FormulaC13H14ClFN2O3
Molecular Weight300.72 g/mol
Exact Mass300.07
IUPAC Namemethyl 2-[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(CCCl)nc2cc(F)c(OC)cc21
InChIInChI=1S/C13H14ClFN2O3/c1-19-11-6-10-9(5-8(11)15)16-12(3-4-14)17(10)7-13(18)20-2/h5-6H,3-4,7H2,1-2H3
InChIKeyXCFSBAACQLINSL-UHFFFAOYSA-N
XLogP2.14
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluoro-6-methoxybenzimidazol-1-yl]acetate?
The IUPAC name of methyl 2-[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate (CID 63597727) is methyl 2-[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate is COC(=O)Cn1c(CCCl)nc2cc(F)c(OC)cc21.
What is the InChIKey of methyl 2-[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate?
The InChIKey is XCFSBAACQLINSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O3/c1-19-11-6-10-9(5-8(11)15)16-12(3-4-14)17(10)7-13(18)20-2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of methyl 2-[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate?
methyl 2-[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate has a molecular weight of 300.72 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate is sourced from PubChem (CID 63597727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).