ethane;2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C13H20F3NO2 — CID 145332357

IUPACethane;2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC.CC1=CC2CCC(C1)N2C(=O)OCC(F)(F)F
InChIInChI=1S/C11H14F3NO2.C2H6/c1-7-4-8-2-3-9(5-7)15(8)10(16)17-6-11(12,13)14;1-2/h4,8-9H,2-3,5-6H2,1H3;1-2H3
InChIKeyAOTSISXOJYWTGB-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.89
Rot. Bonds1

About ethane;2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

ethane;2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 145332357) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is ethane;2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nameethane;2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID145332357
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Nameethane;2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC.CC1=CC2CCC(C1)N2C(=O)OCC(F)(F)F
InChIInChI=1S/C11H14F3NO2.C2H6/c1-7-4-8-2-3-9(5-7)15(8)10(16)17-6-11(12,13)14;1-2/h4,8-9H,2-3,5-6H2,1H3;1-2H3
InChIKeyAOTSISXOJYWTGB-UHFFFAOYSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 556818
Tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 118008373
2,2,2-Trifluoroethyl 3-iodo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 129269757
2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate
CID 130357112
8-[(2-Methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 134475045
2,2,2-Trifluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 137444289
2-fluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate
CID 138552885
tert-butyl (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 153386764
Tert-butyl 2-(cyclopropen-1-yl)-3-fluoropyrrolidine-1-carboxylate
CID 167164802
Tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;sulfanol
CID 168886457
ethyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate
CID 101350599
2,2,2-Trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 145332358

Frequently Asked Questions

What is the IUPAC name of ethane;2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of ethane;2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 145332357) is ethane;2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for ethane;2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for ethane;2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC.CC1=CC2CCC(C1)N2C(=O)OCC(F)(F)F.
What is the InChIKey of ethane;2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is AOTSISXOJYWTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2.C2H6/c1-7-4-8-2-3-9(5-7)15(8)10(16)17-6-11(12,13)14;1-2/h4,8-9H,2-3,5-6H2,1H3;1-2H3.
What are the key properties of ethane;2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
ethane;2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,2-trifluoroethyl 3-methyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 145332357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).