2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole

C15H18ClFN2S — CID 107297304

IUPAC2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2CC1CCSC1
InChIInChI=1S/C15H18ClFN2S/c1-9-5-14-13(6-12(9)17)18-15(10(2)16)19(14)7-11-3-4-20-8-11/h5-6,10-11H,3-4,7-8H2,1-2H3
InChIKeyHBEAXLLWXHMKIL-UHFFFAOYSA-N
MW312.84 g/mol
LogP4.54
Rot. Bonds3

About 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole

2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole (PubChem CID 107297304) has the molecular formula C15H18ClFN2S and a molecular weight of 312.84 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole
PubChem CID107297304
Molecular FormulaC15H18ClFN2S
Molecular Weight312.84 g/mol
Exact Mass312.09
IUPAC Name2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2CC1CCSC1
InChIInChI=1S/C15H18ClFN2S/c1-9-5-14-13(6-12(9)17)18-15(10(2)16)19(14)7-11-3-4-20-8-11/h5-6,10-11H,3-4,7-8H2,1-2H3
InChIKeyHBEAXLLWXHMKIL-UHFFFAOYSA-N
XLogP4.54
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414438
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxolan-3-ylmethyl)benzimidazole
CID 103593678
2-(1-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593825
5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
CID 103593783
2-(1-chloroethyl)-1-(cyclopentylmethyl)-5-fluoro-6-methoxybenzimidazole
CID 63599299
2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-fluoro-6-methylbenzimidazole
CID 103593534
2-(1-chloroethyl)-7-methyl-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 107297298
2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole
CID 103594053
2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 103593730
6-bromo-2-(1-chloroethyl)-5-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414410
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole
CID 103594025
2-(1-chloroethyl)-5-fluoro-1-(3-methoxy-2-methylpropyl)-6-methylbenzimidazole
CID 103593627

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole (CID 107297304) is 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole is Cc1cc2c(cc1F)nc(C(C)Cl)n2CC1CCSC1.
What is the InChIKey of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole?
The InChIKey is HBEAXLLWXHMKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2S/c1-9-5-14-13(6-12(9)17)18-15(10(2)16)19(14)7-11-3-4-20-8-11/h5-6,10-11H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole?
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole has a molecular weight of 312.84 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole is sourced from PubChem (CID 107297304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).