2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-1-ethyl-5-fluorobenzimidazole

C17H22FN3 — CID 79612176

IUPAC2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-1-ethyl-5-fluorobenzimidazole
SMILESCCn1c(CC2CC3CCC(C2)N3)nc2cc(F)ccc21
InChIInChI=1S/C17H22FN3/c1-2-21-16-6-3-12(18)10-15(16)20-17(21)9-11-7-13-4-5-14(8-11)19-13/h3,6,10-11,13-14,19H,2,4-5,7-9H2,1H3
InChIKeyGCZVMXMFXZFDIQ-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.27
Rot. Bonds3

About 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-1-ethyl-5-fluorobenzimidazole

2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-1-ethyl-5-fluorobenzimidazole (PubChem CID 79612176) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-1-ethyl-5-fluorobenzimidazole.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-1-ethyl-5-fluorobenzimidazole
PubChem CID79612176
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-1-ethyl-5-fluorobenzimidazole
SMILESCCn1c(CC2CC3CCC(C2)N3)nc2cc(F)ccc21
InChIInChI=1S/C17H22FN3/c1-2-21-16-6-3-12(18)10-15(16)20-17(21)9-11-7-13-4-5-14(8-11)19-13/h3,6,10-11,13-14,19H,2,4-5,7-9H2,1H3
InChIKeyGCZVMXMFXZFDIQ-UHFFFAOYSA-N
XLogP3.27
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-1-ethyl-5-fluorobenzimidazole?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-1-ethyl-5-fluorobenzimidazole (CID 79612176) is 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-1-ethyl-5-fluorobenzimidazole.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-1-ethyl-5-fluorobenzimidazole?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-1-ethyl-5-fluorobenzimidazole is CCn1c(CC2CC3CCC(C2)N3)nc2cc(F)ccc21.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-1-ethyl-5-fluorobenzimidazole?
The InChIKey is GCZVMXMFXZFDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3/c1-2-21-16-6-3-12(18)10-15(16)20-17(21)9-11-7-13-4-5-14(8-11)19-13/h3,6,10-11,13-14,19H,2,4-5,7-9H2,1H3.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-1-ethyl-5-fluorobenzimidazole?
2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-1-ethyl-5-fluorobenzimidazole has a molecular weight of 287.38 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-1-ethyl-5-fluorobenzimidazole is sourced from PubChem (CID 79612176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).