3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

C18H21ClFN3 — CID 20724866

IUPAC3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESFC1CC(c2ccc(Cl)cc2)(c2nnc3n2CCCCCC3)C1
InChIInChI=1S/C18H21ClFN3/c19-14-8-6-13(7-9-14)18(11-15(20)12-18)17-22-21-16-5-3-1-2-4-10-23(16)17/h6-9,15H,1-5,10-12H2
InChIKeyOVDMLKBDTZYTGE-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.47
Rot. Bonds2

About 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 20724866) has the molecular formula C18H21ClFN3 and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID20724866
Molecular FormulaC18H21ClFN3
Molecular Weight333.84 g/mol
Exact Mass333.14
IUPAC Name3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESFC1CC(c2ccc(Cl)cc2)(c2nnc3n2CCCCCC3)C1
InChIInChI=1S/C18H21ClFN3/c19-14-8-6-13(7-9-14)18(11-15(20)12-18)17-22-21-16-5-3-1-2-4-10-23(16)17/h6-9,15H,1-5,10-12H2
InChIKeyOVDMLKBDTZYTGE-UHFFFAOYSA-N
XLogP4.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 20724866) is 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is FC1CC(c2ccc(Cl)cc2)(c2nnc3n2CCCCCC3)C1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is OVDMLKBDTZYTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3/c19-14-8-6-13(7-9-14)18(11-15(20)12-18)17-22-21-16-5-3-1-2-4-10-23(16)17/h6-9,15H,1-5,10-12H2.
What are the key properties of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 333.84 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 20724866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).