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

C19H22F3N3 — CID 10043410

IUPAC3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESFC(F)(F)c1ccccc1C1(c2nnc3n2CCCCCC3)CCC1
InChIInChI=1S/C19H22F3N3/c20-19(21,22)15-9-5-4-8-14(15)18(11-7-12-18)17-24-23-16-10-3-1-2-6-13-25(16)17/h4-5,8-9H,1-3,6-7,10-13H2
InChIKeyBHGXJGPTKFVTMQ-UHFFFAOYSA-N
MW349.40 g/mol
LogP4.88
Rot. Bonds2

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

3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 10043410) has the molecular formula C19H22F3N3 and a molecular weight of 349.40 g/mol. Its IUPAC name is 3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID10043410
Molecular FormulaC19H22F3N3
Molecular Weight349.40 g/mol
Exact Mass349.18
IUPAC Name3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESFC(F)(F)c1ccccc1C1(c2nnc3n2CCCCCC3)CCC1
InChIInChI=1S/C19H22F3N3/c20-19(21,22)15-9-5-4-8-14(15)18(11-7-12-18)17-24-23-16-10-3-1-2-6-13-25(16)17/h4-5,8-9H,1-3,6-7,10-13H2
InChIKeyBHGXJGPTKFVTMQ-UHFFFAOYSA-N
XLogP4.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 10043410) is 3-[1-[2-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is FC(F)(F)c1ccccc1C1(c2nnc3n2CCCCCC3)CCC1.
What is the InChIKey of 3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is BHGXJGPTKFVTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3/c20-19(21,22)15-9-5-4-8-14(15)18(11-7-12-18)17-24-23-16-10-3-1-2-6-13-25(16)17/h4-5,8-9H,1-3,6-7,10-13H2.
What are the key properties of 3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 349.40 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 10043410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).