tert-butyl (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate

C9H15F3O3 — CID 23520708

IUPACtert-butyl (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate
SMILESCC(C)(C)OC(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-7(2,3)14-6(13)15-8(4,5)9(10,11)12/h1-5H3
InChIKeyZBHWTPUBYUYKJD-UHFFFAOYSA-N
MW228.21 g/mol
LogP3.28
Rot. Bonds1

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

tert-butyl (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate (PubChem CID 23520708) has the molecular formula C9H15F3O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is tert-butyl (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate
PubChem CID23520708
Molecular FormulaC9H15F3O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Nametert-butyl (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate
SMILESCC(C)(C)OC(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-7(2,3)14-6(13)15-8(4,5)9(10,11)12/h1-5H3
InChIKeyZBHWTPUBYUYKJD-UHFFFAOYSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate?
The IUPAC name of tert-butyl (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate (CID 23520708) is tert-butyl (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate.
What is the SMILES notation for tert-butyl (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate?
The canonical SMILES for tert-butyl (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate is CC(C)(C)OC(=O)OC(C)(C)C(F)(F)F.
What is the InChIKey of tert-butyl (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate?
The InChIKey is ZBHWTPUBYUYKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3/c1-7(2,3)14-6(13)15-8(4,5)9(10,11)12/h1-5H3.
What are the key properties of tert-butyl (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate?
tert-butyl (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate has a molecular weight of 228.21 g/mol, XLogP of 3.28, 1 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-methylpropan-2-yl) carbonate is sourced from PubChem (CID 23520708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).