2-(chloromethyl)-7-fluoro-1-(1-methoxybutan-2-yl)benzimidazole

C13H16ClFN2O — CID 112740747

IUPAC2-(chloromethyl)-7-fluoro-1-(1-methoxybutan-2-yl)benzimidazole
SMILESCCC(COC)n1c(CCl)nc2cccc(F)c21
InChIInChI=1S/C13H16ClFN2O/c1-3-9(8-18-2)17-12(7-14)16-11-6-4-5-10(15)13(11)17/h4-6,9H,3,7-8H2,1-2H3
InChIKeyFDRGQDJELKWAMG-UHFFFAOYSA-N
MW270.74 g/mol
LogP3.51
Rot. Bonds5

About 2-(chloromethyl)-7-fluoro-1-(1-methoxybutan-2-yl)benzimidazole

2-(chloromethyl)-7-fluoro-1-(1-methoxybutan-2-yl)benzimidazole (PubChem CID 112740747) has the molecular formula C13H16ClFN2O and a molecular weight of 270.74 g/mol. Its IUPAC name is 2-(chloromethyl)-7-fluoro-1-(1-methoxybutan-2-yl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-7-fluoro-1-(1-methoxybutan-2-yl)benzimidazole
PubChem CID112740747
Molecular FormulaC13H16ClFN2O
Molecular Weight270.74 g/mol
Exact Mass270.09
IUPAC Name2-(chloromethyl)-7-fluoro-1-(1-methoxybutan-2-yl)benzimidazole
SMILESCCC(COC)n1c(CCl)nc2cccc(F)c21
InChIInChI=1S/C13H16ClFN2O/c1-3-9(8-18-2)17-12(7-14)16-11-6-4-5-10(15)13(11)17/h4-6,9H,3,7-8H2,1-2H3
InChIKeyFDRGQDJELKWAMG-UHFFFAOYSA-N
XLogP3.51
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole
CID 113316386
2-(chloromethyl)-7-fluoro-1-methylbenzimidazole
CID 83428061
2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole
CID 62533238
2-(chloromethyl)-4-methoxy-1-(1-methoxybutan-2-yl)benzimidazole
CID 113393137
7-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole
CID 63545399
2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole
CID 60789840
2-(chloromethyl)-3-(1-methoxybutan-2-yl)-7-methylimidazo[4,5-b]pyridine
CID 79293024
2-(2-chloroethyl)-1-ethyl-7-fluorobenzimidazole
CID 130526495
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methoxybutan-2-yl)benzimidazole
CID 66088085
2-(chloromethyl)-7-methyl-1-(2-methylpentan-3-yl)benzimidazole
CID 113334040
2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole
CID 115552648
2-(chloromethyl)-1-(3-methylpentan-2-yl)imidazo[4,5-c]quinoline
CID 103964667

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-7-fluoro-1-(1-methoxybutan-2-yl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-7-fluoro-1-(1-methoxybutan-2-yl)benzimidazole (CID 112740747) is 2-(chloromethyl)-7-fluoro-1-(1-methoxybutan-2-yl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-7-fluoro-1-(1-methoxybutan-2-yl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-7-fluoro-1-(1-methoxybutan-2-yl)benzimidazole is CCC(COC)n1c(CCl)nc2cccc(F)c21.
What is the InChIKey of 2-(chloromethyl)-7-fluoro-1-(1-methoxybutan-2-yl)benzimidazole?
The InChIKey is FDRGQDJELKWAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O/c1-3-9(8-18-2)17-12(7-14)16-11-6-4-5-10(15)13(11)17/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-7-fluoro-1-(1-methoxybutan-2-yl)benzimidazole?
2-(chloromethyl)-7-fluoro-1-(1-methoxybutan-2-yl)benzimidazole has a molecular weight of 270.74 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-7-fluoro-1-(1-methoxybutan-2-yl)benzimidazole is sourced from PubChem (CID 112740747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).