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

C18H22FN3 — CID 10380007

IUPAC3-[1-(2-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESFc1ccccc1C1(c2nnc3n2CCCCCC3)CCC1
InChIInChI=1S/C18H22FN3/c19-15-9-5-4-8-14(15)18(11-7-12-18)17-21-20-16-10-3-1-2-6-13-22(16)17/h4-5,8-9H,1-3,6-7,10-13H2
InChIKeyJHVLIEDMRZFYKF-UHFFFAOYSA-N
MW299.39 g/mol
LogP4.00
Rot. Bonds2

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

3-[1-(2-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 10380007) has the molecular formula C18H22FN3 and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID10380007
Molecular FormulaC18H22FN3
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name3-[1-(2-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESFc1ccccc1C1(c2nnc3n2CCCCCC3)CCC1
InChIInChI=1S/C18H22FN3/c19-15-9-5-4-8-14(15)18(11-7-12-18)17-21-20-16-10-3-1-2-6-13-22(16)17/h4-5,8-9H,1-3,6-7,10-13H2
InChIKeyJHVLIEDMRZFYKF-UHFFFAOYSA-N
XLogP4.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-[1-(2-Fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10018475
3-[1-(2-Methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10040175
3-(1-(4-Chlorophenyl)cyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10335880
3-(1-Phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10446474
3-[1-(4-Methylphenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10446475
3-[1-[4-(Trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 9975108
3-[1-(4-Methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10040176
3-[1-[2-(Trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10043410
3-[1-(4-Fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10064183
3-(1-Phenylcyclopentyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10085885
3-(1-Phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10355633
3-[1-(4-Chlorophenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10357519

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[1-(2-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 10380007) is 3-[1-(2-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-[1-(2-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[1-(2-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is Fc1ccccc1C1(c2nnc3n2CCCCCC3)CCC1.
What is the InChIKey of 3-[1-(2-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is JHVLIEDMRZFYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3/c19-15-9-5-4-8-14(15)18(11-7-12-18)17-21-20-16-10-3-1-2-6-13-22(16)17/h4-5,8-9H,1-3,6-7,10-13H2.
What are the key properties of 3-[1-(2-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[1-(2-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 299.39 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 10380007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).