tert-butyl 8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate

C15H21F3O3 — CID 101166647

IUPACtert-butyl 8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(F)(F)F)CC2CC1C1COCC21
InChIInChI=1S/C15H21F3O3/c1-13(2,3)21-12(19)14(15(16,17)18)5-8-4-11(14)10-7-20-6-9(8)10/h8-11H,4-7H2,1-3H3
InChIKeyRXDUQOOSXRCDRI-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.18
Rot. Bonds1

About tert-butyl 8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate

tert-butyl 8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 101166647) has the molecular formula C15H21F3O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is tert-butyl 8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID101166647
Molecular FormulaC15H21F3O3
Molecular Weight306.32 g/mol
Exact Mass306.14
IUPAC Nametert-butyl 8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(F)(F)F)CC2CC1C1COCC21
InChIInChI=1S/C15H21F3O3/c1-13(2,3)21-12(19)14(15(16,17)18)5-8-4-11(14)10-7-20-6-9(8)10/h8-11H,4-7H2,1-3H3
InChIKeyRXDUQOOSXRCDRI-UHFFFAOYSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20743966
Tert-butyl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826553
Tert-butyl 5-methyl-6-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21020843
Tert-butyl 3,3,3-trifluoro-2-[[6-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylpropanoate
CID 23405559
Tert-butyl 3,3,5,5-tetramethyl-8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 23520726
2-Methylpropyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 57624052
2,2,2-Trifluoroethyl 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624055
1,1,1,3,3,3-Hexafluoropropan-2-yl 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624074
[1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624077
2,2,3,3-Tetrafluoropropyl 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624096
2,2,3,3,3-Pentafluoropropyl 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624110
2,2-Difluoroethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 57793467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of tert-butyl 8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 101166647) is tert-butyl 8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for tert-butyl 8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate is CC(C)(C)OC(=O)C1(C(F)(F)F)CC2CC1C1COCC21.
What is the InChIKey of tert-butyl 8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is RXDUQOOSXRCDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O3/c1-13(2,3)21-12(19)14(15(16,17)18)5-8-4-11(14)10-7-20-6-9(8)10/h8-11H,4-7H2,1-3H3.
What are the key properties of tert-butyl 8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate?
tert-butyl 8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 101166647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).