ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate

C13H14ClFN2O3 — CID 63599125

IUPACethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(CCl)nc2cc(F)c(OC)cc21
InChIInChI=1S/C13H14ClFN2O3/c1-3-20-13(18)7-17-10-5-11(19-2)8(15)4-9(10)16-12(17)6-14/h4-5H,3,6-7H2,1-2H3
InChIKeyVGWZNLXTPFYFKN-UHFFFAOYSA-N
MW300.72 g/mol
LogP2.49
Rot. Bonds5

About ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate

ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate (PubChem CID 63599125) has the molecular formula C13H14ClFN2O3 and a molecular weight of 300.72 g/mol. Its IUPAC name is ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate
PubChem CID63599125
Molecular FormulaC13H14ClFN2O3
Molecular Weight300.72 g/mol
Exact Mass300.07
IUPAC Nameethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(CCl)nc2cc(F)c(OC)cc21
InChIInChI=1S/C13H14ClFN2O3/c1-3-20-13(18)7-17-10-5-11(19-2)8(15)4-9(10)16-12(17)6-14/h4-5H,3,6-7H2,1-2H3
InChIKeyVGWZNLXTPFYFKN-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate
CID 63597727
2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
CID 63598932
1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 63598965
2-(chloromethyl)-5-fluoro-6-methoxy-1-[2-(2-methoxyethoxy)ethyl]benzimidazole
CID 63598961
2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide
CID 103593940
2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole
CID 63959546
2-(chloromethyl)-5-fluoro-6-methoxy-1-[(5-methylfuran-2-yl)methyl]benzimidazole
CID 63599148
1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole
CID 63598249
4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382671
methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate
CID 43659664
ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate
CID 64577778
4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 63825170

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate (CID 63599125) is ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate is CCOC(=O)Cn1c(CCl)nc2cc(F)c(OC)cc21.
What is the InChIKey of ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate?
The InChIKey is VGWZNLXTPFYFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O3/c1-3-20-13(18)7-17-10-5-11(19-2)8(15)4-9(10)16-12(17)6-14/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate?
ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate has a molecular weight of 300.72 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate is sourced from PubChem (CID 63599125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).