tert-butyl [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl] carbonate

C13H20F6O3 — CID 20756292

IUPACtert-butyl [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl] carbonate
SMILESCCC(C)CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6O3/c1-6-8(2)7-11(12(14,15)16,13(17,18)19)22-9(20)21-10(3,4)5/h8H,6-7H2,1-5H3
InChIKeyWESHSKILHLQWNE-UHFFFAOYSA-N
MW338.29 g/mol
LogP5.24
Rot. Bonds4

About tert-butyl [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl] carbonate

tert-butyl [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl] carbonate (PubChem CID 20756292) has the molecular formula C13H20F6O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is tert-butyl [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl] carbonate
PubChem CID20756292
Molecular FormulaC13H20F6O3
Molecular Weight338.29 g/mol
Exact Mass338.13
IUPAC Nametert-butyl [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl] carbonate
SMILESCCC(C)CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6O3/c1-6-8(2)7-11(12(14,15)16,13(17,18)19)22-9(20)21-10(3,4)5/h8H,6-7H2,1-5H3
InChIKeyWESHSKILHLQWNE-UHFFFAOYSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.29
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl] carbonate?
The IUPAC name of tert-butyl [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl] carbonate (CID 20756292) is tert-butyl [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl] carbonate?
The canonical SMILES for tert-butyl [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl] carbonate is CCC(C)CC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl] carbonate?
The InChIKey is WESHSKILHLQWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O3/c1-6-8(2)7-11(12(14,15)16,13(17,18)19)22-9(20)21-10(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of tert-butyl [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl] carbonate?
tert-butyl [1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl] carbonate has a molecular weight of 338.29 g/mol, XLogP of 5.24, 4 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-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl] carbonate is sourced from PubChem (CID 20756292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).