tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C15H23F3O2 — CID 20743966

IUPACtert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
InChIInChI=1S/C15H23F3O2/c1-8-9(2)11-6-10(8)7-14(11,15(16,17)18)12(19)20-13(3,4)5/h8-11H,6-7H2,1-5H3
InChIKeyAUQNCDYRJFXKCZ-UHFFFAOYSA-N
MW292.34 g/mol
LogP4.19
Rot. Bonds1

About tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20743966) has the molecular formula C15H23F3O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20743966
Molecular FormulaC15H23F3O2
Molecular Weight292.34 g/mol
Exact Mass292.17
IUPAC Nametert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
InChIInChI=1S/C15H23F3O2/c1-8-9(2)11-6-10(8)7-14(11,15(16,17)18)12(19)20-13(3,4)5/h8-11H,6-7H2,1-5H3
InChIKeyAUQNCDYRJFXKCZ-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 20743966) is tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.
What is the InChIKey of tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is AUQNCDYRJFXKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O2/c1-8-9(2)11-6-10(8)7-14(11,15(16,17)18)12(19)20-13(3,4)5/h8-11H,6-7H2,1-5H3.
What are the key properties of tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20743966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).