1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C11H11F3O5 — CID 118258857

IUPAC1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(OC(=O)C1C2CC3OC(=O)C1C3O2)C(F)(F)F
InChIInChI=1S/C11H11F3O5/c1-3(11(12,13)14)17-9(15)6-4-2-5-8(18-4)7(6)10(16)19-5/h3-8H,2H2,1H3
InChIKeyXNOKXZBSHKEDDL-UHFFFAOYSA-N
MW280.20 g/mol
LogP0.81
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 118258857) has the molecular formula C11H11F3O5 and a molecular weight of 280.20 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID118258857
Molecular FormulaC11H11F3O5
Molecular Weight280.20 g/mol
Exact Mass280.06
IUPAC Name1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(OC(=O)C1C2CC3OC(=O)C1C3O2)C(F)(F)F
InChIInChI=1S/C11H11F3O5/c1-3(11(12,13)14)17-9(15)6-4-2-5-8(18-4)7(6)10(16)19-5/h3-8H,2H2,1H3
InChIKeyXNOKXZBSHKEDDL-UHFFFAOYSA-N
XLogP0.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 118258857) is 1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(OC(=O)C1C2CC3OC(=O)C1C3O2)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is XNOKXZBSHKEDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O5/c1-3(11(12,13)14)17-9(15)6-4-2-5-8(18-4)7(6)10(16)19-5/h3-8H,2H2,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 280.20 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 118258857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).