tert-butyl (1,1,1-trifluoro-2,4-dimethylhexan-2-yl) carbonate

C13H23F3O3 — CID 58205697

IUPACtert-butyl (1,1,1-trifluoro-2,4-dimethylhexan-2-yl) carbonate
SMILESCCC(C)CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H23F3O3/c1-7-9(2)8-12(6,13(14,15)16)19-10(17)18-11(3,4)5/h9H,7-8H2,1-6H3
InChIKeyVPBKITATMOUGON-UHFFFAOYSA-N
MW284.32 g/mol
LogP4.70
Rot. Bonds4

About tert-butyl (1,1,1-trifluoro-2,4-dimethylhexan-2-yl) carbonate

tert-butyl (1,1,1-trifluoro-2,4-dimethylhexan-2-yl) carbonate (PubChem CID 58205697) has the molecular formula C13H23F3O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is tert-butyl (1,1,1-trifluoro-2,4-dimethylhexan-2-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (1,1,1-trifluoro-2,4-dimethylhexan-2-yl) carbonate
PubChem CID58205697
Molecular FormulaC13H23F3O3
Molecular Weight284.32 g/mol
Exact Mass284.16
IUPAC Nametert-butyl (1,1,1-trifluoro-2,4-dimethylhexan-2-yl) carbonate
SMILESCCC(C)CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H23F3O3/c1-7-9(2)8-12(6,13(14,15)16)19-10(17)18-11(3,4)5/h9H,7-8H2,1-6H3
InChIKeyVPBKITATMOUGON-UHFFFAOYSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 54.70
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-2,4-dimethylhexan-2-yl) carbonate?
The IUPAC name of tert-butyl (1,1,1-trifluoro-2,4-dimethylhexan-2-yl) carbonate (CID 58205697) is tert-butyl (1,1,1-trifluoro-2,4-dimethylhexan-2-yl) carbonate.
What is the SMILES notation for tert-butyl (1,1,1-trifluoro-2,4-dimethylhexan-2-yl) carbonate?
The canonical SMILES for tert-butyl (1,1,1-trifluoro-2,4-dimethylhexan-2-yl) carbonate is CCC(C)CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl (1,1,1-trifluoro-2,4-dimethylhexan-2-yl) carbonate?
The InChIKey is VPBKITATMOUGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O3/c1-7-9(2)8-12(6,13(14,15)16)19-10(17)18-11(3,4)5/h9H,7-8H2,1-6H3.
What are the key properties of tert-butyl (1,1,1-trifluoro-2,4-dimethylhexan-2-yl) carbonate?
tert-butyl (1,1,1-trifluoro-2,4-dimethylhexan-2-yl) carbonate has a molecular weight of 284.32 g/mol, XLogP of 4.70, 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-2,4-dimethylhexan-2-yl) carbonate is sourced from PubChem (CID 58205697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).