oxan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H17F3O3 — CID 139900061

IUPACoxan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1CCCCO1)C1(C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C14H17F3O3/c15-14(16,17)13(8-9-4-5-10(13)7-9)12(18)20-11-3-1-2-6-19-11/h4-5,9-11H,1-3,6-8H2
InChIKeyHMFYWVMNYBZZOI-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.20
Rot. Bonds2

About oxan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

oxan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 139900061) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is oxan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameoxan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID139900061
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Nameoxan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1CCCCO1)C1(C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C14H17F3O3/c15-14(16,17)13(8-9-4-5-10(13)7-9)12(18)20-11-3-1-2-6-19-11/h4-5,9-11H,1-3,6-8H2
InChIKeyHMFYWVMNYBZZOI-UHFFFAOYSA-N
XLogP3.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of oxan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 139900061) is oxan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for oxan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for oxan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OC1CCCCO1)C1(C(F)(F)F)CC2C=CC1C2.
What is the InChIKey of oxan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is HMFYWVMNYBZZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c15-14(16,17)13(8-9-4-5-10(13)7-9)12(18)20-11-3-1-2-6-19-11/h4-5,9-11H,1-3,6-8H2.
What are the key properties of oxan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
oxan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 290.28 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 139900061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).