2-(1-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole

C17H16ClFN2 — CID 103593361

IUPAC2-(1-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2-c1ccccc1C
InChIInChI=1S/C17H16ClFN2/c1-10-6-4-5-7-15(10)21-16-8-11(2)13(19)9-14(16)20-17(21)12(3)18/h4-9,12H,1-3H3
InChIKeyJSQBIRCYKPFTOW-UHFFFAOYSA-N
MW302.78 g/mol
LogP5.08
Rot. Bonds2

About 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole

2-(1-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole (PubChem CID 103593361) has the molecular formula C17H16ClFN2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole
PubChem CID103593361
Molecular FormulaC17H16ClFN2
Molecular Weight302.78 g/mol
Exact Mass302.10
IUPAC Name2-(1-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2-c1ccccc1C
InChIInChI=1S/C17H16ClFN2/c1-10-6-4-5-7-15(10)21-16-8-11(2)13(19)9-14(16)20-17(21)12(3)18/h4-9,12H,1-3H3
InChIKeyJSQBIRCYKPFTOW-UHFFFAOYSA-N
XLogP5.08
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.78
LogP ≤ 55.08
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

2-(1-chloroethyl)-5-fluoro-1-(3-fluorophenyl)-6-methylbenzimidazole
CID 103593292
2-(1-chloroethyl)-1-(3-chlorophenyl)-5-fluoro-6-methylbenzimidazole
CID 103593289
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole
CID 103593360
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-iodophenyl)benzimidazole
CID 66087496
2-(1-chloroethyl)-5-methyl-3-(2-methylphenyl)imidazo[4,5-b]pyridine
CID 81135529
2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine
CID 103593916
6-chloro-2-(1-chloroethyl)-1-(4-fluoro-2-methylphenyl)benzimidazole
CID 115470923
2-(1-chloroethyl)-1-(2,3-difluorophenyl)benzimidazole
CID 61075050
6-chloro-2-(1-chloroethyl)-1-(2,3-difluorophenyl)benzimidazole
CID 115471164
2-(1-chloroethyl)-5-fluoro-1-(2-methoxyphenyl)benzimidazole
CID 43666773
2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-fluoro-6-methylbenzimidazole
CID 103593534
1-(2-bromophenyl)-5-chloro-2-(1-chloroethyl)benzimidazole
CID 43667170

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole (CID 103593361) is 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole is Cc1cc2c(cc1F)nc(C(C)Cl)n2-c1ccccc1C.
What is the InChIKey of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole?
The InChIKey is JSQBIRCYKPFTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2/c1-10-6-4-5-7-15(10)21-16-8-11(2)13(19)9-14(16)20-17(21)12(3)18/h4-9,12H,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole?
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole has a molecular weight of 302.78 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole is sourced from PubChem (CID 103593361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).