2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole

C15H20ClFN2O — CID 103593579

IUPAC2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole
SMILESCOCCCCn1c(CCCl)nc2cc(F)c(C)cc21
InChIInChI=1S/C15H20ClFN2O/c1-11-9-14-13(10-12(11)17)18-15(5-6-16)19(14)7-3-4-8-20-2/h9-10H,3-8H2,1-2H3
InChIKeyHHKVSDHEHXFSIO-UHFFFAOYSA-N
MW298.79 g/mol
LogP3.69
Rot. Bonds7

About 2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole

2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole (PubChem CID 103593579) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole
PubChem CID103593579
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole
SMILESCOCCCCn1c(CCCl)nc2cc(F)c(C)cc21
InChIInChI=1S/C15H20ClFN2O/c1-11-9-14-13(10-12(11)17)18-15(5-6-16)19(14)7-3-4-8-20-2/h9-10H,3-8H2,1-2H3
InChIKeyHHKVSDHEHXFSIO-UHFFFAOYSA-N
XLogP3.69
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 103593576
2-(2-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593824
2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole
CID 103593950
2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole
CID 62532053
N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
CID 103593423
2-(2-chloroethyl)-5-fluoro-1-[2-(furan-2-yl)ethyl]-6-methylbenzimidazole
CID 103593513
2-(2-chloroethyl)-1-(4-methoxybutyl)imidazo[4,5-c]pyridine
CID 79291828
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-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole
CID 103593897
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole
CID 103593396
5-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420528

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole (CID 103593579) is 2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole is COCCCCn1c(CCCl)nc2cc(F)c(C)cc21.
What is the InChIKey of 2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole?
The InChIKey is HHKVSDHEHXFSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O/c1-11-9-14-13(10-12(11)17)18-15(5-6-16)19(14)7-3-4-8-20-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole?
2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole has a molecular weight of 298.79 g/mol, XLogP of 3.69, 7 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-(4-methoxybutyl)-6-methylbenzimidazole is sourced from PubChem (CID 103593579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).