(2-methylpropan-2-yl)oxy-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanol

C13H20F3NO2 — CID 134474832

IUPAC(2-methylpropan-2-yl)oxy-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanol
SMILESCC(C)(C)OC(O)N1C2C=C(C(F)(F)F)CC1CC2
InChIInChI=1S/C13H20F3NO2/c1-12(2,3)19-11(18)17-9-4-5-10(17)7-8(6-9)13(14,15)16/h6,9-11,18H,4-5,7H2,1-3H3
InChIKeyVCEIOUBVZPIFIF-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.80
Rot. Bonds2

About (2-methylpropan-2-yl)oxy-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanol

(2-methylpropan-2-yl)oxy-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanol (PubChem CID 134474832) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxy-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanol.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxy-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanol
PubChem CID134474832
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Name(2-methylpropan-2-yl)oxy-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanol
SMILESCC(C)(C)OC(O)N1C2C=C(C(F)(F)F)CC1CC2
InChIInChI=1S/C13H20F3NO2/c1-12(2,3)19-11(18)17-9-4-5-10(17)7-8(6-9)13(14,15)16/h6,9-11,18H,4-5,7H2,1-3H3
InChIKeyVCEIOUBVZPIFIF-UHFFFAOYSA-N
XLogP2.80
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxy-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanol?
The IUPAC name of (2-methylpropan-2-yl)oxy-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanol (CID 134474832) is (2-methylpropan-2-yl)oxy-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanol.
What is the SMILES notation for (2-methylpropan-2-yl)oxy-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanol?
The canonical SMILES for (2-methylpropan-2-yl)oxy-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanol is CC(C)(C)OC(O)N1C2C=C(C(F)(F)F)CC1CC2.
What is the InChIKey of (2-methylpropan-2-yl)oxy-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanol?
The InChIKey is VCEIOUBVZPIFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2/c1-12(2,3)19-11(18)17-9-4-5-10(17)7-8(6-9)13(14,15)16/h6,9-11,18H,4-5,7H2,1-3H3.
What are the key properties of (2-methylpropan-2-yl)oxy-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanol?
(2-methylpropan-2-yl)oxy-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanol has a molecular weight of 279.30 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxy-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanol is sourced from PubChem (CID 134474832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).