[1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] tert-butyl carbonate

C14H19F3O3 — CID 22278136

IUPAC[1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(C1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C14H19F3O3/c1-13(2,3)20-12(18)19-11(14(15,16)17)10-7-8-4-5-9(10)6-8/h4-5,8-11H,6-7H2,1-3H3
InChIKeyPZUOHNFVOSYNLV-UHFFFAOYSA-N
MW292.30 g/mol
LogP4.08
Rot. Bonds2

About [1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] tert-butyl carbonate

[1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] tert-butyl carbonate (PubChem CID 22278136) has the molecular formula C14H19F3O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] tert-butyl carbonate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] tert-butyl carbonate
PubChem CID22278136
Molecular FormulaC14H19F3O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name[1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(C1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C14H19F3O3/c1-13(2,3)20-12(18)19-11(14(15,16)17)10-7-8-4-5-9(10)6-8/h4-5,8-11H,6-7H2,1-3H3
InChIKeyPZUOHNFVOSYNLV-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 54.08
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 [1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] tert-butyl carbonate?
The IUPAC name of [1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] tert-butyl carbonate (CID 22278136) is [1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] tert-butyl carbonate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] tert-butyl carbonate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] tert-butyl carbonate is CC(C)(C)OC(=O)OC(C1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of [1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] tert-butyl carbonate?
The InChIKey is PZUOHNFVOSYNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O3/c1-13(2,3)20-12(18)19-11(14(15,16)17)10-7-8-4-5-9(10)6-8/h4-5,8-11H,6-7H2,1-3H3.
What are the key properties of [1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] tert-butyl carbonate?
[1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] tert-butyl carbonate has a molecular weight of 292.30 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] tert-butyl carbonate is sourced from PubChem (CID 22278136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).