2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole

C17H22ClFN2 — CID 103593396

IUPAC2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole
SMILESCc1cc2c(cc1F)nc(CCCl)n2CC1CCCCC1
InChIInChI=1S/C17H22ClFN2/c1-12-9-16-15(10-14(12)19)20-17(7-8-18)21(16)11-13-5-3-2-4-6-13/h9-10,13H,2-8,11H2,1H3
InChIKeyBHIGSTOGVSFEOC-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.85
Rot. Bonds4

About 2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole

2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole (PubChem CID 103593396) has the molecular formula C17H22ClFN2 and a molecular weight of 308.83 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole
PubChem CID103593396
Molecular FormulaC17H22ClFN2
Molecular Weight308.83 g/mol
Exact Mass308.15
IUPAC Name2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole
SMILESCc1cc2c(cc1F)nc(CCCl)n2CC1CCCCC1
InChIInChI=1S/C17H22ClFN2/c1-12-9-16-15(10-14(12)19)20-17(7-8-18)21(16)11-13-5-3-2-4-6-13/h9-10,13H,2-8,11H2,1H3
InChIKeyBHIGSTOGVSFEOC-UHFFFAOYSA-N
XLogP4.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.85
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

5-bromo-2-(2-chloroethyl)-1-(cyclopentylmethyl)-6-fluorobenzimidazole
CID 66088505
2-(2-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593824
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-methylbenzimidazole
CID 43667524
5-chloro-2-(2-chloroethyl)-1-(cyclopropylmethyl)-6-fluorobenzimidazole
CID 66077348
6-chloro-2-(2-chloroethyl)-1-(cyclopentylmethyl)benzimidazole
CID 115471068
2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole
CID 103593592
2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole
CID 103593869
2-(2-chloroethyl)-1-(cyclopropylmethyl)-5-methylbenzimidazole
CID 43666106
2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020601
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole
CID 103593965
3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407005
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 103593490

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole (CID 103593396) is 2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole is Cc1cc2c(cc1F)nc(CCCl)n2CC1CCCCC1.
What is the InChIKey of 2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole?
The InChIKey is BHIGSTOGVSFEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2/c1-12-9-16-15(10-14(12)19)20-17(7-8-18)21(16)11-13-5-3-2-4-6-13/h9-10,13H,2-8,11H2,1H3.
What are the key properties of 2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole?
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole has a molecular weight of 308.83 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole is sourced from PubChem (CID 103593396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).