8-benzyl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid

C16H18F3NO2 — CID 162339172

IUPAC8-benzyl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid
SMILESC1=CC2CCC(C1)N2Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N.C2HF3O2/c1-2-5-12(6-3-1)11-15-13-7-4-8-14(15)10-9-13;3-2(4,5)1(6)7/h1-7,13-14H,8-11H2;(H,6,7)
InChIKeyICBXCIOPAFGDFD-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.61
Rot. Bonds2

About 8-benzyl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid

8-benzyl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid (PubChem CID 162339172) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 8-benzyl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-benzyl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid
PubChem CID162339172
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name8-benzyl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid
SMILESC1=CC2CCC(C1)N2Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N.C2HF3O2/c1-2-5-12(6-3-1)11-15-13-7-4-8-14(15)10-9-13;3-2(4,5)1(6)7/h1-7,13-14H,8-11H2;(H,6,7)
InChIKeyICBXCIOPAFGDFD-UHFFFAOYSA-N
XLogP3.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-benzyl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid (CID 162339172) is 8-benzyl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-benzyl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-benzyl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid is C1=CC2CCC(C1)N2Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-benzyl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid?
The InChIKey is ICBXCIOPAFGDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N.C2HF3O2/c1-2-5-12(6-3-1)11-15-13-7-4-8-14(15)10-9-13;3-2(4,5)1(6)7/h1-7,13-14H,8-11H2;(H,6,7).
What are the key properties of 8-benzyl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid?
8-benzyl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid has a molecular weight of 313.32 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162339172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).