(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2,2,2-trifluoroacetate

C12H17F3O3 — CID 117058770

IUPAC(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2,2,2-trifluoroacetate
SMILESCC(C)C12CCC(C)(O1)C(OC(=O)C(F)(F)F)C2
InChIInChI=1S/C12H17F3O3/c1-7(2)11-5-4-10(3,18-11)8(6-11)17-9(16)12(13,14)15/h7-8H,4-6H2,1-3H3
InChIKeyOKZLTEDBWDODJF-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.83
Rot. Bonds2

About (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2,2,2-trifluoroacetate

(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2,2,2-trifluoroacetate (PubChem CID 117058770) has the molecular formula C12H17F3O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2,2,2-trifluoroacetate
PubChem CID117058770
Molecular FormulaC12H17F3O3
Molecular Weight266.26 g/mol
Exact Mass266.11
IUPAC Name(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2,2,2-trifluoroacetate
SMILESCC(C)C12CCC(C)(O1)C(OC(=O)C(F)(F)F)C2
InChIInChI=1S/C12H17F3O3/c1-7(2)11-5-4-10(3,18-11)8(6-11)17-9(16)12(13,14)15/h7-8H,4-6H2,1-3H3
InChIKeyOKZLTEDBWDODJF-UHFFFAOYSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2,2,2-trifluoroacetate (CID 117058770) is (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2,2,2-trifluoroacetate is CC(C)C12CCC(C)(O1)C(OC(=O)C(F)(F)F)C2.
What is the InChIKey of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2,2,2-trifluoroacetate?
The InChIKey is OKZLTEDBWDODJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O3/c1-7(2)11-5-4-10(3,18-11)8(6-11)17-9(16)12(13,14)15/h7-8H,4-6H2,1-3H3.
What are the key properties of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2,2,2-trifluoroacetate?
(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2,2,2-trifluoroacetate has a molecular weight of 266.26 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 117058770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).