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

C16H20F6O3 — CID 22278148

IUPAC[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O3/c1-13(2,3)24-12(23)25-14(15(17,18)19,16(20,21)22)8-11-7-9-4-5-10(11)6-9/h4-5,9-11H,6-8H2,1-3H3
InChIKeyAWAYBJQLKYBHLW-UHFFFAOYSA-N
MW374.32 g/mol
LogP5.40
Rot. Bonds3

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

[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate (PubChem CID 22278148) has the molecular formula C16H20F6O3 and a molecular weight of 374.32 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
PubChem CID22278148
Molecular FormulaC16H20F6O3
Molecular Weight374.32 g/mol
Exact Mass374.13
IUPAC Name[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H20F6O3/c1-13(2,3)24-12(23)25-14(15(17,18)19,16(20,21)22)8-11-7-9-4-5-10(11)6-9/h4-5,9-11H,6-8H2,1-3H3
InChIKeyAWAYBJQLKYBHLW-UHFFFAOYSA-N
XLogP5.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.32
LogP ≤ 55.40
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-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?
The IUPAC name of [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate (CID 22278148) is [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-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-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate is CC(C)(C)OC(=O)OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?
The InChIKey is AWAYBJQLKYBHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6O3/c1-13(2,3)24-12(23)25-14(15(17,18)19,16(20,21)22)8-11-7-9-4-5-10(11)6-9/h4-5,9-11H,6-8H2,1-3H3.
What are the key properties of [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?
[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate has a molecular weight of 374.32 g/mol, XLogP of 5.40, 3 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-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate is sourced from PubChem (CID 22278148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).