1-ethoxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C15H23F3O3 — CID 58823497

IUPAC1-ethoxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(C)OC(=O)C1(C(F)(F)F)CC2CC1C(C)C2C
InChIInChI=1S/C15H23F3O3/c1-5-20-10(4)21-13(19)14(15(16,17)18)7-11-6-12(14)9(3)8(11)2/h8-12H,5-7H2,1-4H3
InChIKeyXPVKHGQLPBUXCQ-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.77
Rot. Bonds4

About 1-ethoxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

1-ethoxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58823497) has the molecular formula C15H23F3O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-ethoxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name1-ethoxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58823497
Molecular FormulaC15H23F3O3
Molecular Weight308.34 g/mol
Exact Mass308.16
IUPAC Name1-ethoxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(C)OC(=O)C1(C(F)(F)F)CC2CC1C(C)C2C
InChIInChI=1S/C15H23F3O3/c1-5-20-10(4)21-13(19)14(15(16,17)18)7-11-6-12(14)9(3)8(11)2/h8-12H,5-7H2,1-4H3
InChIKeyXPVKHGQLPBUXCQ-UHFFFAOYSA-N
XLogP3.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 1-ethoxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 58823497) is 1-ethoxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 1-ethoxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 1-ethoxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CCOC(C)OC(=O)C1(C(F)(F)F)CC2CC1C(C)C2C.
What is the InChIKey of 1-ethoxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XPVKHGQLPBUXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O3/c1-5-20-10(4)21-13(19)14(15(16,17)18)7-11-6-12(14)9(3)8(11)2/h8-12H,5-7H2,1-4H3.
What are the key properties of 1-ethoxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
1-ethoxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58823497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).