2-(2-chloroethyl)-5-fluoro-1-(2-methyloxolan-3-yl)benzimidazole

C14H16ClFN2O — CID 82728865

IUPAC2-(2-chloroethyl)-5-fluoro-1-(2-methyloxolan-3-yl)benzimidazole
SMILESCC1OCCC1n1c(CCCl)nc2cc(F)ccc21
InChIInChI=1S/C14H16ClFN2O/c1-9-12(5-7-19-9)18-13-3-2-10(16)8-11(13)17-14(18)4-6-15/h2-3,8-9,12H,4-7H2,1H3
InChIKeyKVPZVXRXGNPREV-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.31
Rot. Bonds3

About 2-(2-chloroethyl)-5-fluoro-1-(2-methyloxolan-3-yl)benzimidazole

2-(2-chloroethyl)-5-fluoro-1-(2-methyloxolan-3-yl)benzimidazole (PubChem CID 82728865) has the molecular formula C14H16ClFN2O and a molecular weight of 282.75 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-fluoro-1-(2-methyloxolan-3-yl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-fluoro-1-(2-methyloxolan-3-yl)benzimidazole
PubChem CID82728865
Molecular FormulaC14H16ClFN2O
Molecular Weight282.75 g/mol
Exact Mass282.09
IUPAC Name2-(2-chloroethyl)-5-fluoro-1-(2-methyloxolan-3-yl)benzimidazole
SMILESCC1OCCC1n1c(CCCl)nc2cc(F)ccc21
InChIInChI=1S/C14H16ClFN2O/c1-9-12(5-7-19-9)18-13-3-2-10(16)8-11(13)17-14(18)4-6-15/h2-3,8-9,12H,4-7H2,1H3
InChIKeyKVPZVXRXGNPREV-UHFFFAOYSA-N
XLogP3.31
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.31
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-bromo-2-(2-chloroethyl)-1-(2-methyloxolan-3-yl)benzimidazole
CID 82728645
5-fluoro-1-(2-methyloxolan-3-yl)benzimidazol-2-amine
CID 82729284
2-(2-chloroethyl)-5-fluoro-1-[(2-methylcyclohexyl)methyl]benzimidazole
CID 63546675
2-(chloromethyl)-1-(2,4-dimethylcyclohexyl)-5-fluorobenzimidazole
CID 63997551
2-(chloromethyl)-1-cyclopentyl-5-fluorobenzimidazole
CID 43660216
5-(2-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole
CID 82729084
2-(chloromethyl)-1-cyclohexyl-5-fluorobenzimidazole
CID 43660251
2-(2-chloroethyl)-5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 43666558
5-iodo-1-(2-methyloxolan-3-yl)benzimidazol-2-amine
CID 82729283
2-(2-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole
CID 62409588
2-(2-chloroethyl)-5-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 63831945
5-chloro-6-fluoro-1-(2-methyloxolan-3-yl)benzimidazol-2-amine
CID 82729176

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-fluoro-1-(2-methyloxolan-3-yl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-5-fluoro-1-(2-methyloxolan-3-yl)benzimidazole (CID 82728865) is 2-(2-chloroethyl)-5-fluoro-1-(2-methyloxolan-3-yl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-fluoro-1-(2-methyloxolan-3-yl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-5-fluoro-1-(2-methyloxolan-3-yl)benzimidazole is CC1OCCC1n1c(CCCl)nc2cc(F)ccc21.
What is the InChIKey of 2-(2-chloroethyl)-5-fluoro-1-(2-methyloxolan-3-yl)benzimidazole?
The InChIKey is KVPZVXRXGNPREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O/c1-9-12(5-7-19-9)18-13-3-2-10(16)8-11(13)17-14(18)4-6-15/h2-3,8-9,12H,4-7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-fluoro-1-(2-methyloxolan-3-yl)benzimidazole?
2-(2-chloroethyl)-5-fluoro-1-(2-methyloxolan-3-yl)benzimidazole has a molecular weight of 282.75 g/mol, XLogP of 3.31, 3 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-1-(2-methyloxolan-3-yl)benzimidazole is sourced from PubChem (CID 82728865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).