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

C15H17F7O3 — CID 58818747

IUPACtert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC(C(F)(F)F)(C(F)(F)F)C1(F)CC2C=CC1C2
InChIInChI=1S/C15H17F7O3/c1-11(2,3)24-10(23)25-13(14(17,18)19,15(20,21)22)12(16)7-8-4-5-9(12)6-8/h4-5,8-9H,6-7H2,1-3H3
InChIKeyVVLVRZXDUIIVHF-UHFFFAOYSA-N
MW378.28 g/mol
LogP5.11
Rot. Bonds2

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

tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate (PubChem CID 58818747) has the molecular formula C15H17F7O3 and a molecular weight of 378.28 g/mol. Its IUPAC name is tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate
PubChem CID58818747
Molecular FormulaC15H17F7O3
Molecular Weight378.28 g/mol
Exact Mass378.11
IUPAC Nametert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC(C(F)(F)F)(C(F)(F)F)C1(F)CC2C=CC1C2
InChIInChI=1S/C15H17F7O3/c1-11(2,3)24-10(23)25-13(14(17,18)19,15(20,21)22)12(16)7-8-4-5-9(12)6-8/h4-5,8-9H,6-7H2,1-3H3
InChIKeyVVLVRZXDUIIVHF-UHFFFAOYSA-N
XLogP5.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.28
LogP ≤ 55.11
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 tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate?
The IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate (CID 58818747) is tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate?
The canonical SMILES for tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate is CC(C)(C)OC(=O)OC(C(F)(F)F)(C(F)(F)F)C1(F)CC2C=CC1C2.
What is the InChIKey of tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate?
The InChIKey is VVLVRZXDUIIVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F7O3/c1-11(2,3)24-10(23)25-13(14(17,18)19,15(20,21)22)12(16)7-8-4-5-9(12)6-8/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate?
tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate has a molecular weight of 378.28 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate is sourced from PubChem (CID 58818747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).