tert-butyl 1,1,1-trifluoropropan-2-yl carbonate

C8H13F3O3 — CID 23520712

IUPACtert-butyl 1,1,1-trifluoropropan-2-yl carbonate
SMILESCC(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-5(8(9,10)11)13-6(12)14-7(2,3)4/h5H,1-4H3
InChIKeyNXFRXZGOWNNHII-UHFFFAOYSA-N
MW214.18 g/mol
LogP2.89
Rot. Bonds1

About tert-butyl 1,1,1-trifluoropropan-2-yl carbonate

tert-butyl 1,1,1-trifluoropropan-2-yl carbonate (PubChem CID 23520712) has the molecular formula C8H13F3O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is tert-butyl 1,1,1-trifluoropropan-2-yl carbonate.

Molecular Properties

Compound Nametert-butyl 1,1,1-trifluoropropan-2-yl carbonate
PubChem CID23520712
Molecular FormulaC8H13F3O3
Molecular Weight214.18 g/mol
Exact Mass214.08
IUPAC Nametert-butyl 1,1,1-trifluoropropan-2-yl carbonate
SMILESCC(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-5(8(9,10)11)13-6(12)14-7(2,3)4/h5H,1-4H3
InChIKeyNXFRXZGOWNNHII-UHFFFAOYSA-N
XLogP2.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate
CID 23520708
Tert-butyl (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) carbonate
CID 23520711
Fluoromethyl 1,1,1-trifluorobutan-2-yl carbonate
CID 23590305
Bis(3,3,4,4,4-pentafluorobutan-2-yl) carbonate
CID 56994089
Bis(1,1,1-trifluoropropan-2-yl) carbonate
CID 57226030
Tert-butyl (1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl) carbonate
CID 58895533
Methyl 1,1,1-trifluoropropan-2-yl carbonate
CID 59927344
Bis(1,1,1-trifluorobutan-2-yl) carbonate
CID 87128150
Bis(4,4,5,5,5-pentafluoropentan-2-yl) carbonate
CID 87132116
Bis(1,1-difluoropentan-3-yl) carbonate
CID 87132293
Bis(1,1,1-trifluoropentan-3-yl) carbonate
CID 87132428
Bis(1,1,1,2,2-pentafluoropentan-3-yl) carbonate
CID 87143458

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1,1-trifluoropropan-2-yl carbonate?
The IUPAC name of tert-butyl 1,1,1-trifluoropropan-2-yl carbonate (CID 23520712) is tert-butyl 1,1,1-trifluoropropan-2-yl carbonate.
What is the SMILES notation for tert-butyl 1,1,1-trifluoropropan-2-yl carbonate?
The canonical SMILES for tert-butyl 1,1,1-trifluoropropan-2-yl carbonate is CC(OC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 1,1,1-trifluoropropan-2-yl carbonate?
The InChIKey is NXFRXZGOWNNHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3/c1-5(8(9,10)11)13-6(12)14-7(2,3)4/h5H,1-4H3.
What are the key properties of tert-butyl 1,1,1-trifluoropropan-2-yl carbonate?
tert-butyl 1,1,1-trifluoropropan-2-yl carbonate has a molecular weight of 214.18 g/mol, XLogP of 2.89, 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-trifluoropropan-2-yl carbonate is sourced from PubChem (CID 23520712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).