tert-butyl [2,2,4,4,7-pentafluoro-5-(trifluoromethyl)nonan-5-yl] carbonate

C15H22F8O3 — CID 88868480

IUPACtert-butyl [2,2,4,4,7-pentafluoro-5-(trifluoromethyl)nonan-5-yl] carbonate
SMILESCCC(F)CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)CC(C)(F)F
InChIInChI=1S/C15H22F8O3/c1-6-9(16)7-13(15(21,22)23,14(19,20)8-12(5,17)18)26-10(24)25-11(2,3)4/h9H,6-8H2,1-5H3
InChIKeyQISGNPPMKNCSKO-UHFFFAOYSA-N
MW402.32 g/mol
LogP6.06
Rot. Bonds7

About tert-butyl [2,2,4,4,7-pentafluoro-5-(trifluoromethyl)nonan-5-yl] carbonate

tert-butyl [2,2,4,4,7-pentafluoro-5-(trifluoromethyl)nonan-5-yl] carbonate (PubChem CID 88868480) has the molecular formula C15H22F8O3 and a molecular weight of 402.32 g/mol. Its IUPAC name is tert-butyl [2,2,4,4,7-pentafluoro-5-(trifluoromethyl)nonan-5-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [2,2,4,4,7-pentafluoro-5-(trifluoromethyl)nonan-5-yl] carbonate
PubChem CID88868480
Molecular FormulaC15H22F8O3
Molecular Weight402.32 g/mol
Exact Mass402.14
IUPAC Nametert-butyl [2,2,4,4,7-pentafluoro-5-(trifluoromethyl)nonan-5-yl] carbonate
SMILESCCC(F)CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)CC(C)(F)F
InChIInChI=1S/C15H22F8O3/c1-6-9(16)7-13(15(21,22)23,14(19,20)8-12(5,17)18)26-10(24)25-11(2,3)4/h9H,6-8H2,1-5H3
InChIKeyQISGNPPMKNCSKO-UHFFFAOYSA-N
XLogP6.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.32
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [2,2,4,4,7-pentafluoro-5-(trifluoromethyl)nonan-5-yl] carbonate?
The IUPAC name of tert-butyl [2,2,4,4,7-pentafluoro-5-(trifluoromethyl)nonan-5-yl] carbonate (CID 88868480) is tert-butyl [2,2,4,4,7-pentafluoro-5-(trifluoromethyl)nonan-5-yl] carbonate.
What is the SMILES notation for tert-butyl [2,2,4,4,7-pentafluoro-5-(trifluoromethyl)nonan-5-yl] carbonate?
The canonical SMILES for tert-butyl [2,2,4,4,7-pentafluoro-5-(trifluoromethyl)nonan-5-yl] carbonate is CCC(F)CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)CC(C)(F)F.
What is the InChIKey of tert-butyl [2,2,4,4,7-pentafluoro-5-(trifluoromethyl)nonan-5-yl] carbonate?
The InChIKey is QISGNPPMKNCSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F8O3/c1-6-9(16)7-13(15(21,22)23,14(19,20)8-12(5,17)18)26-10(24)25-11(2,3)4/h9H,6-8H2,1-5H3.
What are the key properties of tert-butyl [2,2,4,4,7-pentafluoro-5-(trifluoromethyl)nonan-5-yl] carbonate?
tert-butyl [2,2,4,4,7-pentafluoro-5-(trifluoromethyl)nonan-5-yl] carbonate has a molecular weight of 402.32 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2,2,4,4,7-pentafluoro-5-(trifluoromethyl)nonan-5-yl] carbonate is sourced from PubChem (CID 88868480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).