tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl] carbonate

C12H15F9O4 — CID 58820905

IUPACtert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC(OC(C)(F)C(C)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H15F9O4/c1-7(2,3)23-6(22)24-10(11(16,17)18,12(19,20)21)25-9(5,15)8(4,13)14/h1-5H3
InChIKeyIXNIEBMHESYIKE-UHFFFAOYSA-N
MW394.23 g/mol
LogP5.12
Rot. Bonds4

About tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl] carbonate

tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl] carbonate (PubChem CID 58820905) has the molecular formula C12H15F9O4 and a molecular weight of 394.23 g/mol. Its IUPAC name is tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl] carbonate
PubChem CID58820905
Molecular FormulaC12H15F9O4
Molecular Weight394.23 g/mol
Exact Mass394.08
IUPAC Nametert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC(OC(C)(F)C(C)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H15F9O4/c1-7(2,3)23-6(22)24-10(11(16,17)18,12(19,20)21)25-9(5,15)8(4,13)14/h1-5H3
InChIKeyIXNIEBMHESYIKE-UHFFFAOYSA-N
XLogP5.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.23
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl] carbonate?
The IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl] carbonate (CID 58820905) is tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl] carbonate?
The canonical SMILES for tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl] carbonate is CC(C)(C)OC(=O)OC(OC(C)(F)C(C)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl] carbonate?
The InChIKey is IXNIEBMHESYIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F9O4/c1-7(2,3)23-6(22)24-10(11(16,17)18,12(19,20)21)25-9(5,15)8(4,13)14/h1-5H3.
What are the key properties of tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl] carbonate?
tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl] carbonate has a molecular weight of 394.23 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluorobutan-2-yloxy)propan-2-yl] carbonate is sourced from PubChem (CID 58820905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).