(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl) acetate

C11H15F3O2 — CID 59480671

IUPAC(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl) acetate
SMILESCC(=O)OC12CCC(C)(CC1)C(F)(F)C2F
InChIInChI=1S/C11H15F3O2/c1-7(15)16-10-5-3-9(2,4-6-10)11(13,14)8(10)12/h8H,3-6H2,1-2H3
InChIKeyLAOLXGIZTGFWEN-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.86
Rot. Bonds1

About (2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl) acetate

(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl) acetate (PubChem CID 59480671) has the molecular formula C11H15F3O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is (2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl) acetate.

Molecular Properties

Compound Name(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl) acetate
PubChem CID59480671
Molecular FormulaC11H15F3O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl) acetate
SMILESCC(=O)OC12CCC(C)(CC1)C(F)(F)C2F
InChIInChI=1S/C11H15F3O2/c1-7(15)16-10-5-3-9(2,4-6-10)11(13,14)8(10)12/h8H,3-6H2,1-2H3
InChIKeyLAOLXGIZTGFWEN-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl) acetate?
The IUPAC name of (2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl) acetate (CID 59480671) is (2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl) acetate.
What is the SMILES notation for (2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl) acetate?
The canonical SMILES for (2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl) acetate is CC(=O)OC12CCC(C)(CC1)C(F)(F)C2F.
What is the InChIKey of (2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl) acetate?
The InChIKey is LAOLXGIZTGFWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O2/c1-7(15)16-10-5-3-9(2,4-6-10)11(13,14)8(10)12/h8H,3-6H2,1-2H3.
What are the key properties of (2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl) acetate?
(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl) acetate has a molecular weight of 236.23 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl) acetate is sourced from PubChem (CID 59480671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).