2,2,2-trifluoroethyl 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate

C16H19F3O5 — CID 59776137

IUPAC2,2,2-trifluoroethyl 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)OC(=O)C1C1C2CC(C(=O)OCC(F)(F)F)C(C2)C1C
InChIInChI=1S/C16H19F3O5/c1-6-9-3-8(4-10(9)14(21)23-5-16(17,18)19)11(6)12-7(2)13(20)24-15(12)22/h6-12H,3-5H2,1-2H3
InChIKeyFAMGQGNZGDPVCD-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.34
Rot. Bonds3

About 2,2,2-trifluoroethyl 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate

2,2,2-trifluoroethyl 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59776137) has the molecular formula C16H19F3O5 and a molecular weight of 348.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59776137
Molecular FormulaC16H19F3O5
Molecular Weight348.32 g/mol
Exact Mass348.12
IUPAC Name2,2,2-trifluoroethyl 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)OC(=O)C1C1C2CC(C(=O)OCC(F)(F)F)C(C2)C1C
InChIInChI=1S/C16H19F3O5/c1-6-9-3-8(4-10(9)14(21)23-5-16(17,18)19)11(6)12-7(2)13(20)24-15(12)22/h6-12H,3-5H2,1-2H3
InChIKeyFAMGQGNZGDPVCD-UHFFFAOYSA-N
XLogP2.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate (CID 59776137) is 2,2,2-trifluoroethyl 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C(=O)OC(=O)C1C1C2CC(C(=O)OCC(F)(F)F)C(C2)C1C.
What is the InChIKey of 2,2,2-trifluoroethyl 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FAMGQGNZGDPVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O5/c1-6-9-3-8(4-10(9)14(21)23-5-16(17,18)19)11(6)12-7(2)13(20)24-15(12)22/h6-12H,3-5H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate?
2,2,2-trifluoroethyl 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 348.32 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59776137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).