1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole

C16H13BrClFN2 — CID 63546319

IUPAC1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole
SMILESCC(c1ccc(Br)cc1)n1c(CCl)nc2ccc(F)cc21
InChIInChI=1S/C16H13BrClFN2/c1-10(11-2-4-12(17)5-3-11)21-15-8-13(19)6-7-14(15)20-16(21)9-18/h2-8,10H,9H2,1H3
InChIKeyJCRKRNVJMJFXSU-UHFFFAOYSA-N
MW367.65 g/mol
LogP5.29
Rot. Bonds3

About 1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole

1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole (PubChem CID 63546319) has the molecular formula C16H13BrClFN2 and a molecular weight of 367.65 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole
PubChem CID63546319
Molecular FormulaC16H13BrClFN2
Molecular Weight367.65 g/mol
Exact Mass365.99
IUPAC Name1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole
SMILESCC(c1ccc(Br)cc1)n1c(CCl)nc2ccc(F)cc21
InChIInChI=1S/C16H13BrClFN2/c1-10(11-2-4-12(17)5-3-11)21-15-8-13(19)6-7-14(15)20-16(21)9-18/h2-8,10H,9H2,1H3
InChIKeyJCRKRNVJMJFXSU-UHFFFAOYSA-N
XLogP5.29
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.65
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-bromophenyl)ethyl]-2-(chloromethyl)-5-fluorobenzimidazole
CID 63546662
2-(chloromethyl)-5-fluoro-1-(1-phenylethyl)benzimidazole
CID 43660125
2-(chloromethyl)-1-[1-(2-chlorophenyl)ethyl]-6-fluorobenzimidazole
CID 62377043
2-(chloromethyl)-6-fluoro-1-(1-pyridin-2-ylethyl)benzimidazole
CID 62378078
2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole
CID 62376873
3-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-methylimidazo[4,5-b]pyridine
CID 79279285
2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
CID 62376352
2-(chloromethyl)-1-(2,3-dimethylbutyl)-6-fluorobenzimidazole
CID 64596575
6-bromo-2-(chloromethyl)-1-(5-methylhexan-2-yl)benzimidazole
CID 65346159
2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 65346044
2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylpropan-2-yl)benzimidazole
CID 62377554
2-(2-chloroethyl)-6-fluoro-1-[1-(furan-2-yl)ethyl]benzimidazole
CID 62376171

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole?
The IUPAC name of 1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole (CID 63546319) is 1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole?
The canonical SMILES for 1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole is CC(c1ccc(Br)cc1)n1c(CCl)nc2ccc(F)cc21.
What is the InChIKey of 1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole?
The InChIKey is JCRKRNVJMJFXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFN2/c1-10(11-2-4-12(17)5-3-11)21-15-8-13(19)6-7-14(15)20-16(21)9-18/h2-8,10H,9H2,1H3.
What are the key properties of 1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole?
1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole has a molecular weight of 367.65 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-fluorobenzimidazole is sourced from PubChem (CID 63546319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).