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

C15H18ClFN2O — CID 103593678

IUPAC2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxolan-3-ylmethyl)benzimidazole
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2CC1CCOC1
InChIInChI=1S/C15H18ClFN2O/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
InChIKeyDGDWQERAEWZQET-UHFFFAOYSA-N
MW296.77 g/mol
LogP3.82
Rot. Bonds3

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

2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxolan-3-ylmethyl)benzimidazole (PubChem CID 103593678) has the molecular formula C15H18ClFN2O and a molecular weight of 296.77 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxolan-3-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxolan-3-ylmethyl)benzimidazole
PubChem CID103593678
Molecular FormulaC15H18ClFN2O
Molecular Weight296.77 g/mol
Exact Mass296.11
IUPAC Name2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxolan-3-ylmethyl)benzimidazole
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2CC1CCOC1
InChIInChI=1S/C15H18ClFN2O/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
InChIKeyDGDWQERAEWZQET-UHFFFAOYSA-N
XLogP3.82
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 53.82
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

5-chloro-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole
CID 66111998
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole
CID 66087140
2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414438
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole
CID 107297304
2-(1-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593825
2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole
CID 103593592
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole
CID 103593446
5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
CID 103593783
2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 103593730
2-(1-chloroethyl)-1-(cyclopentylmethyl)-5-fluoro-6-methoxybenzimidazole
CID 63599299
2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole
CID 103594053
6-bromo-2-(1-chloroethyl)-5-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414410

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxolan-3-ylmethyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxolan-3-ylmethyl)benzimidazole (CID 103593678) is 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxolan-3-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxolan-3-ylmethyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxolan-3-ylmethyl)benzimidazole is Cc1cc2c(cc1F)nc(C(C)Cl)n2CC1CCOC1.
What is the InChIKey of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxolan-3-ylmethyl)benzimidazole?
The InChIKey is DGDWQERAEWZQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O/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-(oxolan-3-ylmethyl)benzimidazole?
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxolan-3-ylmethyl)benzimidazole has a molecular weight of 296.77 g/mol, XLogP of 3.82, 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-(oxolan-3-ylmethyl)benzimidazole is sourced from PubChem (CID 103593678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).