5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole

C12H13Cl2FN2 — CID 67992653

IUPAC5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole
SMILESFCCCCn1c(CCl)nc2cc(Cl)ccc21
InChIInChI=1S/C12H13Cl2FN2/c13-8-12-16-10-7-9(14)3-4-11(10)17(12)6-2-1-5-15/h3-4,7H,1-2,5-6,8H2
InChIKeySBPHZPKUTFKSRH-UHFFFAOYSA-N
MW275.15 g/mol
LogP4.18
Rot. Bonds5

About 5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole

5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole (PubChem CID 67992653) has the molecular formula C12H13Cl2FN2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole
PubChem CID67992653
Molecular FormulaC12H13Cl2FN2
Molecular Weight275.15 g/mol
Exact Mass274.04
IUPAC Name5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole
SMILESFCCCCn1c(CCl)nc2cc(Cl)ccc21
InChIInChI=1S/C12H13Cl2FN2/c13-8-12-16-10-7-9(14)3-4-11(10)17(12)6-2-1-5-15/h3-4,7H,1-2,5-6,8H2
InChIKeySBPHZPKUTFKSRH-UHFFFAOYSA-N
XLogP4.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-fluoro-1-(4-fluorobutyl)benzimidazole
CID 90307136
5-chloro-2-(chloromethyl)-1-octylbenzimidazole
CID 115569202
2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethanol
CID 28819102
5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole
CID 54935133
2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethylurea
CID 83115048
5-chloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479127
5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole
CID 43659788
3-[2-(2-aminoethyl)-5-chlorobenzimidazol-1-yl]propan-1-ol
CID 46308503
3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1H-imidazo[4,5-c]pyridin-2-one
CID 118152466
3-(5-chloro-1-hexylbenzimidazol-2-yl)propan-1-amine
CID 82332507
2-(chloromethyl)-5-methyl-1-pentylbenzimidazole
CID 43660022
[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methanol
CID 90307140

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole?
The IUPAC name of 5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole (CID 67992653) is 5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole?
The canonical SMILES for 5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole is FCCCCn1c(CCl)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole?
The InChIKey is SBPHZPKUTFKSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2FN2/c13-8-12-16-10-7-9(14)3-4-11(10)17(12)6-2-1-5-15/h3-4,7H,1-2,5-6,8H2.
What are the key properties of 5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole?
5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole has a molecular weight of 275.15 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole is sourced from PubChem (CID 67992653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).