2-(2-chloroethyl)-5-fluoro-1-octan-2-ylbenzimidazole

C17H24ClFN2 — CID 63546138

IUPAC2-(2-chloroethyl)-5-fluoro-1-octan-2-ylbenzimidazole
SMILESCCCCCCC(C)n1c(CCCl)nc2cc(F)ccc21
InChIInChI=1S/C17H24ClFN2/c1-3-4-5-6-7-13(2)21-16-9-8-14(19)12-15(16)20-17(21)10-11-18/h8-9,12-13H,3-7,10-11H2,1-2H3
InChIKeyIEDBOZMJBLWHNY-UHFFFAOYSA-N
MW310.84 g/mol
LogP5.49
Rot. Bonds8

About 2-(2-chloroethyl)-5-fluoro-1-octan-2-ylbenzimidazole

2-(2-chloroethyl)-5-fluoro-1-octan-2-ylbenzimidazole (PubChem CID 63546138) has the molecular formula C17H24ClFN2 and a molecular weight of 310.84 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-fluoro-1-octan-2-ylbenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-fluoro-1-octan-2-ylbenzimidazole
PubChem CID63546138
Molecular FormulaC17H24ClFN2
Molecular Weight310.84 g/mol
Exact Mass310.16
IUPAC Name2-(2-chloroethyl)-5-fluoro-1-octan-2-ylbenzimidazole
SMILESCCCCCCC(C)n1c(CCCl)nc2cc(F)ccc21
InChIInChI=1S/C17H24ClFN2/c1-3-4-5-6-7-13(2)21-16-9-8-14(19)12-15(16)20-17(21)10-11-18/h8-9,12-13H,3-7,10-11H2,1-2H3
InChIKeyIEDBOZMJBLWHNY-UHFFFAOYSA-N
XLogP5.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.84
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole
CID 43666323
2-(2-chloroethyl)-1-octan-2-ylimidazo[4,5-c]pyridine
CID 79292173
2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole
CID 63547183
2-(2-chloroethyl)-5-fluoro-1-(1-pyrazol-1-ylpropan-2-yl)benzimidazole
CID 61461245
2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole
CID 66082234
2-(2-chloroethyl)-5-fluoro-1-(1-thiophen-3-ylpropan-2-yl)benzimidazole
CID 61477574
2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole
CID 103593497
methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61499559
2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 82950751
5-bromo-2-(2-chloroethyl)-1-(5-methylhexan-2-yl)benzimidazole
CID 63926124
2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole
CID 115553382
N-[2-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)ethyl]propan-1-amine
CID 82332245

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-fluoro-1-octan-2-ylbenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-5-fluoro-1-octan-2-ylbenzimidazole (CID 63546138) is 2-(2-chloroethyl)-5-fluoro-1-octan-2-ylbenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-fluoro-1-octan-2-ylbenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-5-fluoro-1-octan-2-ylbenzimidazole is CCCCCCC(C)n1c(CCCl)nc2cc(F)ccc21.
What is the InChIKey of 2-(2-chloroethyl)-5-fluoro-1-octan-2-ylbenzimidazole?
The InChIKey is IEDBOZMJBLWHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2/c1-3-4-5-6-7-13(2)21-16-9-8-14(19)12-15(16)20-17(21)10-11-18/h8-9,12-13H,3-7,10-11H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-5-fluoro-1-octan-2-ylbenzimidazole?
2-(2-chloroethyl)-5-fluoro-1-octan-2-ylbenzimidazole has a molecular weight of 310.84 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-fluoro-1-octan-2-ylbenzimidazole is sourced from PubChem (CID 63546138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).