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

C16H23F3O3 — CID 22278120

IUPAC[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(C)(CC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C16H23F3O3/c1-14(2,3)21-13(20)22-15(4,16(17,18)19)9-12-8-10-5-6-11(12)7-10/h5-6,10-12H,7-9H2,1-4H3
InChIKeyQYJNBGYDAOILKN-UHFFFAOYSA-N
MW320.35 g/mol
LogP4.86
Rot. Bonds3

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

[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate (PubChem CID 22278120) has the molecular formula C16H23F3O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate
PubChem CID22278120
Molecular FormulaC16H23F3O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Name[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(C)(CC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C16H23F3O3/c1-14(2,3)21-13(20)22-15(4,16(17,18)19)9-12-8-10-5-6-11(12)7-10/h5-6,10-12H,7-9H2,1-4H3
InChIKeyQYJNBGYDAOILKN-UHFFFAOYSA-N
XLogP4.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Bicyclo[2.2.1]hept-5-enylmethyl tert-butyl carbonate
CID 134863590
5-[3,3,3-Trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene
CID 20813309
5-[3,3,3-Trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 21301221
5-[2-(Ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 21362176
[2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 22278100
[2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
CID 22278101
5-(3,3,3-Trifluoro-2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene
CID 22278123
[3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
CID 22278124
[2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
CID 22278130
[2-(2-Bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
CID 22278134
[1-(2-Bicyclo[2.2.1]hept-5-enyl)-2,2,2-trifluoroethyl] tert-butyl carbonate
CID 22278136
[3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate
CID 22278142

Frequently Asked Questions

What is the IUPAC name of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate?
The IUPAC name of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate (CID 22278120) is [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate.
What is the SMILES notation for [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate?
The canonical SMILES for [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate is CC(C)(C)OC(=O)OC(C)(CC1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate?
The InChIKey is QYJNBGYDAOILKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O3/c1-14(2,3)21-13(20)22-15(4,16(17,18)19)9-12-8-10-5-6-11(12)7-10/h5-6,10-12H,7-9H2,1-4H3.
What are the key properties of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate?
[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate has a molecular weight of 320.35 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate is sourced from PubChem (CID 22278120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).