2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole

C17H16ClFN2 — CID 62376867

IUPAC2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
SMILESCc1cccc(Cn2c(CCCl)nc3ccc(F)cc32)c1
InChIInChI=1S/C17H16ClFN2/c1-12-3-2-4-13(9-12)11-21-16-10-14(19)5-6-15(16)20-17(21)7-8-18/h2-6,9-10H,7-8,11H2,1H3
InChIKeyBSLFPFVYYAABIF-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.31
Rot. Bonds4

About 2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole

2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole (PubChem CID 62376867) has the molecular formula C17H16ClFN2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
PubChem CID62376867
Molecular FormulaC17H16ClFN2
Molecular Weight302.78 g/mol
Exact Mass302.10
IUPAC Name2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
SMILESCc1cccc(Cn2c(CCCl)nc3ccc(F)cc32)c1
InChIInChI=1S/C17H16ClFN2/c1-12-3-2-4-13(9-12)11-21-16-10-14(19)5-6-15(16)20-17(21)7-8-18/h2-6,9-10H,7-8,11H2,1H3
InChIKeyBSLFPFVYYAABIF-UHFFFAOYSA-N
XLogP4.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.31
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-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-5-fluorobenzimidazole
CID 62533609
2-(2-chloroethyl)-1-ethyl-6-fluorobenzimidazole
CID 62377536
6-chloro-2-(chloromethyl)-1-[(3-methylphenyl)methyl]benzimidazole
CID 115471149
2-(chloromethyl)-1-[(3-chlorophenyl)methyl]-6-fluorobenzimidazole
CID 62533960
2-(2-chloroethyl)-6-fluoro-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole
CID 62377393
2-(2-chloroethyl)-5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 43666558
2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 115509254
2-(1-chloroethyl)-5-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 60902916
2-(2-chloroethyl)-6-fluoro-1-(pyridazin-3-ylmethyl)benzimidazole
CID 106896969
1-[(3-methylphenyl)methyl]-2-(2-phenylethyl)benzimidazole
CID 18878943
3-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]propan-1-ol
CID 82333195
[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]methanethiol
CID 82333392

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole (CID 62376867) is 2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole is Cc1cccc(Cn2c(CCCl)nc3ccc(F)cc32)c1.
What is the InChIKey of 2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole?
The InChIKey is BSLFPFVYYAABIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2/c1-12-3-2-4-13(9-12)11-21-16-10-14(19)5-6-15(16)20-17(21)7-8-18/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of 2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole?
2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole has a molecular weight of 302.78 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole is sourced from PubChem (CID 62376867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).