tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate

C19H28F6O3 — CID 20756308

IUPACtert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate
SMILESCC1C2CC(C1C)C(C)(CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C19H28F6O3/c1-10-11(2)13-7-12(10)8-16(13,6)9-17(18(20,21)22,19(23,24)25)28-14(26)27-15(3,4)5/h10-13H,7-9H2,1-6H3
InChIKeyQJIUNBMQBXAZSZ-UHFFFAOYSA-N
MW418.42 g/mol
LogP6.51
Rot. Bonds3

About tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate

tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate (PubChem CID 20756308) has the molecular formula C19H28F6O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate
PubChem CID20756308
Molecular FormulaC19H28F6O3
Molecular Weight418.42 g/mol
Exact Mass418.19
IUPAC Nametert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate
SMILESCC1C2CC(C1C)C(C)(CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C19H28F6O3/c1-10-11(2)13-7-12(10)8-16(13,6)9-17(18(20,21)22,19(23,24)25)28-14(26)27-15(3,4)5/h10-13H,7-9H2,1-6H3
InChIKeyQJIUNBMQBXAZSZ-UHFFFAOYSA-N
XLogP6.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate?
The IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate (CID 20756308) is tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate?
The canonical SMILES for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate is CC1C2CC(C1C)C(C)(CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate?
The InChIKey is QJIUNBMQBXAZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F6O3/c1-10-11(2)13-7-12(10)8-16(13,6)9-17(18(20,21)22,19(23,24)25)28-14(26)27-15(3,4)5/h10-13H,7-9H2,1-6H3.
What are the key properties of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate?
tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate has a molecular weight of 418.42 g/mol, XLogP of 6.51, 3 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-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate is sourced from PubChem (CID 20756308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).