1-(2-bromo-5-methylphenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole

C16H13BrClFN2 — CID 82746511

IUPAC1-(2-bromo-5-methylphenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole
SMILESCc1ccc(Br)c(-n2c(C(C)Cl)nc3c(F)cccc32)c1
InChIInChI=1S/C16H13BrClFN2/c1-9-6-7-11(17)14(8-9)21-13-5-3-4-12(19)15(13)20-16(21)10(2)18/h3-8,10H,1-2H3
InChIKeyUTHWTISMIAOCMG-UHFFFAOYSA-N
MW367.65 g/mol
LogP5.54
Rot. Bonds2

About 1-(2-bromo-5-methylphenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole

1-(2-bromo-5-methylphenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole (PubChem CID 82746511) has the molecular formula C16H13BrClFN2 and a molecular weight of 367.65 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole
PubChem CID82746511
Molecular FormulaC16H13BrClFN2
Molecular Weight367.65 g/mol
Exact Mass365.99
IUPAC Name1-(2-bromo-5-methylphenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole
SMILESCc1ccc(Br)c(-n2c(C(C)Cl)nc3c(F)cccc32)c1
InChIInChI=1S/C16H13BrClFN2/c1-9-6-7-11(17)14(8-9)21-13-5-3-4-12(19)15(13)20-16(21)10(2)18/h3-8,10H,1-2H3
InChIKeyUTHWTISMIAOCMG-UHFFFAOYSA-N
XLogP5.54
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.65
LogP ≤ 55.54
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-(4-bromo-3-fluorophenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole
CID 65437772
2-(1-chloroethyl)-4-fluoro-1-(3-fluoro-2-methylphenyl)benzimidazole
CID 63546689
1-(3-bromo-4-fluorophenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole
CID 104780060
1-(3-bromophenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole
CID 60790109
2-(1-chloroethyl)-1-(2-chloro-5-fluorophenyl)-4-fluorobenzimidazole
CID 107529661
1-(2-bromo-5-methylphenyl)-5-chloro-2-(1-chloroethyl)benzimidazole
CID 82747136
1-(2-bromo-5-fluorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole
CID 107638114
2-(1-chloroethyl)-1-(2-ethylphenyl)-4-fluorobenzimidazole
CID 60788519
1-(2-bromo-6-fluorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole
CID 107601622
2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 60903372
4-chloro-2-(1-chloroethyl)-1-(2,3-difluorophenyl)benzimidazole
CID 104837748
1-(2-bromo-5-chlorophenyl)-4-fluorobenzimidazol-2-amine
CID 81275061

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylphenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole?
The IUPAC name of 1-(2-bromo-5-methylphenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole (CID 82746511) is 1-(2-bromo-5-methylphenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole is Cc1ccc(Br)c(-n2c(C(C)Cl)nc3c(F)cccc32)c1.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole?
The InChIKey is UTHWTISMIAOCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFN2/c1-9-6-7-11(17)14(8-9)21-13-5-3-4-12(19)15(13)20-16(21)10(2)18/h3-8,10H,1-2H3.
What are the key properties of 1-(2-bromo-5-methylphenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole?
1-(2-bromo-5-methylphenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole has a molecular weight of 367.65 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylphenyl)-2-(1-chloroethyl)-4-fluorobenzimidazole is sourced from PubChem (CID 82746511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).