8-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene

C13H20F3NO — CID 134475045

IUPAC8-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESCC(C)(C)OCN1C2C=C(C(F)(F)F)CC1CC2
InChIInChI=1S/C13H20F3NO/c1-12(2,3)18-8-17-10-4-5-11(17)7-9(6-10)13(14,15)16/h6,10-11H,4-5,7-8H2,1-3H3
InChIKeyYNUDXKZQYMPLTR-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.48
Rot. Bonds2

About 8-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene

8-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 134475045) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is 8-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID134475045
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name8-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESCC(C)(C)OCN1C2C=C(C(F)(F)F)CC1CC2
InChIInChI=1S/C13H20F3NO/c1-12(2,3)18-8-17-10-4-5-11(17)7-9(6-10)13(14,15)16/h6,10-11H,4-5,7-8H2,1-3H3
InChIKeyYNUDXKZQYMPLTR-UHFFFAOYSA-N
XLogP3.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
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-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene (CID 134475045) is 8-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene is CC(C)(C)OCN1C2C=C(C(F)(F)F)CC1CC2.
What is the InChIKey of 8-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is YNUDXKZQYMPLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO/c1-12(2,3)18-8-17-10-4-5-11(17)7-9(6-10)13(14,15)16/h6,10-11H,4-5,7-8H2,1-3H3.
What are the key properties of 8-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene?
8-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 263.30 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 134475045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).