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

C14H21F3O3 — CID 58205687

IUPACethoxymethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOCOC(=O)C1(C(F)(F)F)CC2CC1C(C)C2C
InChIInChI=1S/C14H21F3O3/c1-4-19-7-20-12(18)13(14(15,16)17)6-10-5-11(13)9(3)8(10)2/h8-11H,4-7H2,1-3H3
InChIKeyZKRKTQMCSOYGFA-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.38
Rot. Bonds4

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

ethoxymethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58205687) has the molecular formula C14H21F3O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethoxymethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethoxymethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58205687
Molecular FormulaC14H21F3O3
Molecular Weight294.31 g/mol
Exact Mass294.14
IUPAC Nameethoxymethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOCOC(=O)C1(C(F)(F)F)CC2CC1C(C)C2C
InChIInChI=1S/C14H21F3O3/c1-4-19-7-20-12(18)13(14(15,16)17)6-10-5-11(13)9(3)8(10)2/h8-11H,4-7H2,1-3H3
InChIKeyZKRKTQMCSOYGFA-UHFFFAOYSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethoxymethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethoxymethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 58205687) is ethoxymethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethoxymethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethoxymethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CCOCOC(=O)C1(C(F)(F)F)CC2CC1C(C)C2C.
What is the InChIKey of ethoxymethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZKRKTQMCSOYGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O3/c1-4-19-7-20-12(18)13(14(15,16)17)6-10-5-11(13)9(3)8(10)2/h8-11H,4-7H2,1-3H3.
What are the key properties of ethoxymethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
ethoxymethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58205687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).