2-(2-chloroethyl)-5-fluoro-6-methyl-1-[1-(oxolan-3-yl)ethyl]benzimidazole

C16H20ClFN2O — CID 103594068

IUPAC2-(2-chloroethyl)-5-fluoro-6-methyl-1-[1-(oxolan-3-yl)ethyl]benzimidazole
SMILESCc1cc2c(cc1F)nc(CCCl)n2C(C)C1CCOC1
InChIInChI=1S/C16H20ClFN2O/c1-10-7-15-14(8-13(10)18)19-16(3-5-17)20(15)11(2)12-4-6-21-9-12/h7-8,11-12H,3-6,9H2,1-2H3
InChIKeyZFMSXCLHCNEMBY-UHFFFAOYSA-N
MW310.80 g/mol
LogP3.86
Rot. Bonds4

About 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[1-(oxolan-3-yl)ethyl]benzimidazole

2-(2-chloroethyl)-5-fluoro-6-methyl-1-[1-(oxolan-3-yl)ethyl]benzimidazole (PubChem CID 103594068) has the molecular formula C16H20ClFN2O and a molecular weight of 310.80 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[1-(oxolan-3-yl)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-fluoro-6-methyl-1-[1-(oxolan-3-yl)ethyl]benzimidazole
PubChem CID103594068
Molecular FormulaC16H20ClFN2O
Molecular Weight310.80 g/mol
Exact Mass310.12
IUPAC Name2-(2-chloroethyl)-5-fluoro-6-methyl-1-[1-(oxolan-3-yl)ethyl]benzimidazole
SMILESCc1cc2c(cc1F)nc(CCCl)n2C(C)C1CCOC1
InChIInChI=1S/C16H20ClFN2O/c1-10-7-15-14(8-13(10)18)19-16(3-5-17)20(15)11(2)12-4-6-21-9-12/h7-8,11-12H,3-6,9H2,1-2H3
InChIKeyZFMSXCLHCNEMBY-UHFFFAOYSA-N
XLogP3.86
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 53.86
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-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole
CID 103593961
2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole
CID 66093036
5-chloro-2-(2-chloroethyl)-1-(1-cyclopropylpropan-2-yl)-6-fluorobenzimidazole
CID 66111033
2-(2-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593824
2-(1-chloroethyl)-1-(1-cyclopentylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593761
2-(chloromethyl)-1-(1-cyclopropylethyl)-5-fluoro-6-methoxybenzimidazole
CID 63597568
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole
CID 103593396
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxolan-3-ylmethyl)benzimidazole
CID 103593678
2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole
CID 103593592
2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-fluoro-6-methylbenzimidazole
CID 103593534
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole
CID 103593965
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)-5-fluoro-6-methyl-1-[1-(oxolan-3-yl)ethyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[1-(oxolan-3-yl)ethyl]benzimidazole (CID 103594068) is 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[1-(oxolan-3-yl)ethyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[1-(oxolan-3-yl)ethyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[1-(oxolan-3-yl)ethyl]benzimidazole is Cc1cc2c(cc1F)nc(CCCl)n2C(C)C1CCOC1.
What is the InChIKey of 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[1-(oxolan-3-yl)ethyl]benzimidazole?
The InChIKey is ZFMSXCLHCNEMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O/c1-10-7-15-14(8-13(10)18)19-16(3-5-17)20(15)11(2)12-4-6-21-9-12/h7-8,11-12H,3-6,9H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[1-(oxolan-3-yl)ethyl]benzimidazole?
2-(2-chloroethyl)-5-fluoro-6-methyl-1-[1-(oxolan-3-yl)ethyl]benzimidazole has a molecular weight of 310.80 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[1-(oxolan-3-yl)ethyl]benzimidazole is sourced from PubChem (CID 103594068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).