[2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate

C15H18F6O3 — CID 22278100

IUPAC[2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(C1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F6O3/c1-12(2,3)23-11(22)24-13(14(16,17)18,15(19,20)21)10-7-8-4-5-9(10)6-8/h4-5,8-10H,6-7H2,1-3H3
InChIKeyQEMNFPDUBFNNTD-UHFFFAOYSA-N
MW360.29 g/mol
LogP5.01
Rot. Bonds2

About [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate

[2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate (PubChem CID 22278100) has the molecular formula C15H18F6O3 and a molecular weight of 360.29 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
PubChem CID22278100
Molecular FormulaC15H18F6O3
Molecular Weight360.29 g/mol
Exact Mass360.12
IUPAC Name[2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(C1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F6O3/c1-12(2,3)23-11(22)24-13(14(16,17)18,15(19,20)21)10-7-8-4-5-9(10)6-8/h4-5,8-10H,6-7H2,1-3H3
InChIKeyQEMNFPDUBFNNTD-UHFFFAOYSA-N
XLogP5.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.29
LogP ≤ 55.01
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 [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?
The IUPAC name of [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate (CID 22278100) is [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate is CC(C)(C)OC(=O)OC(C1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?
The InChIKey is QEMNFPDUBFNNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6O3/c1-12(2,3)23-11(22)24-13(14(16,17)18,15(19,20)21)10-7-8-4-5-9(10)6-8/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?
[2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate has a molecular weight of 360.29 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate is sourced from PubChem (CID 22278100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).