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

C18H21F2N3 — CID 20724868

IUPAC3-[1-(3,4-difluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESFc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1F
InChIInChI=1S/C18H21F2N3/c19-14-8-7-13(12-15(14)20)18(9-5-10-18)17-22-21-16-6-3-1-2-4-11-23(16)17/h7-8,12H,1-6,9-11H2
InChIKeyOFDKJXLQZAGLDF-UHFFFAOYSA-N
MW317.38 g/mol
LogP4.14
Rot. Bonds2

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

3-[1-(3,4-difluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 20724868) has the molecular formula C18H21F2N3 and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-[1-(3,4-difluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[1-(3,4-difluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID20724868
Molecular FormulaC18H21F2N3
Molecular Weight317.38 g/mol
Exact Mass317.17
IUPAC Name3-[1-(3,4-difluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESFc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1F
InChIInChI=1S/C18H21F2N3/c19-14-8-7-13(12-15(14)20)18(9-5-10-18)17-22-21-16-6-3-1-2-4-11-23(16)17/h7-8,12H,1-6,9-11H2
InChIKeyOFDKJXLQZAGLDF-UHFFFAOYSA-N
XLogP4.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-difluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[1-(3,4-difluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 20724868) is 3-[1-(3,4-difluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-[1-(3,4-difluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[1-(3,4-difluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is Fc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1F.
What is the InChIKey of 3-[1-(3,4-difluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is OFDKJXLQZAGLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3/c19-14-8-7-13(12-15(14)20)18(9-5-10-18)17-22-21-16-6-3-1-2-4-11-23(16)17/h7-8,12H,1-6,9-11H2.
What are the key properties of 3-[1-(3,4-difluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[1-(3,4-difluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 317.38 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-difluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 20724868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).