methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate

C12H11ClF2N2O2 — CID 113325656

IUPACmethyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(C(C)Cl)nc2c(F)cc(F)cc21
InChIInChI=1S/C12H11ClF2N2O2/c1-6(13)12-16-11-8(15)3-7(14)4-9(11)17(12)5-10(18)19-2/h3-4,6H,5H2,1-2H3
InChIKeyUAAQZTUOKVBOTC-UHFFFAOYSA-N
MW288.68 g/mol
LogP2.79
Rot. Bonds3

About methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate

methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate (PubChem CID 113325656) has the molecular formula C12H11ClF2N2O2 and a molecular weight of 288.68 g/mol. Its IUPAC name is methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate
PubChem CID113325656
Molecular FormulaC12H11ClF2N2O2
Molecular Weight288.68 g/mol
Exact Mass288.05
IUPAC Namemethyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(C(C)Cl)nc2c(F)cc(F)cc21
InChIInChI=1S/C12H11ClF2N2O2/c1-6(13)12-16-11-8(15)3-7(14)4-9(11)17(12)5-10(18)19-2/h3-4,6H,5H2,1-2H3
InChIKeyUAAQZTUOKVBOTC-UHFFFAOYSA-N
XLogP2.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.68
LogP ≤ 52.79
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

2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate
CID 83205268
2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole
CID 115509367
2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-2-methylpropanamide
CID 115509407
3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406767
2-(1-chloroethyl)-4,6-difluoro-1-(4-methoxybutan-2-yl)benzimidazole
CID 115509580
2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 115509436
2-(1-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-4,6-difluorobenzimidazole
CID 115509551
1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole
CID 115509554
2-(2-amino-4,6-difluorobenzimidazol-1-yl)-N-propan-2-ylacetamide
CID 115508683
2-(1-chloroethyl)-4,6-difluoro-1-(2,2,3,3-tetramethylcyclopropyl)benzimidazole
CID 115509619
methyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)propanoate
CID 113325619
methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate
CID 79300002

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate?
The IUPAC name of methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate (CID 113325656) is methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate is COC(=O)Cn1c(C(C)Cl)nc2c(F)cc(F)cc21.
What is the InChIKey of methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate?
The InChIKey is UAAQZTUOKVBOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2O2/c1-6(13)12-16-11-8(15)3-7(14)4-9(11)17(12)5-10(18)19-2/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate?
methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate has a molecular weight of 288.68 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate is sourced from PubChem (CID 113325656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).