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

C12H18F6O3 — CID 21020798

IUPACtert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate
SMILESCCCCC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6O3/c1-5-6-7-10(11(13,14)15,12(16,17)18)21-8(19)20-9(2,3)4/h5-7H2,1-4H3
InChIKeyGRIAUUVUEASBEV-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.99
Rot. Bonds4

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

tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate (PubChem CID 21020798) has the molecular formula C12H18F6O3 and a molecular weight of 324.26 g/mol. Its IUPAC name is tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate
PubChem CID21020798
Molecular FormulaC12H18F6O3
Molecular Weight324.26 g/mol
Exact Mass324.12
IUPAC Nametert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate
SMILESCCCCC(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6O3/c1-5-6-7-10(11(13,14)15,12(16,17)18)21-8(19)20-9(2,3)4/h5-7H2,1-4H3
InChIKeyGRIAUUVUEASBEV-UHFFFAOYSA-N
XLogP4.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.99
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-(trifluoromethyl)hexan-2-yl] carbonate?
The IUPAC name of tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate (CID 21020798) is tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate?
The canonical SMILES for tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate is CCCCC(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-2-(trifluoromethyl)hexan-2-yl] carbonate?
The InChIKey is GRIAUUVUEASBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6O3/c1-5-6-7-10(11(13,14)15,12(16,17)18)21-8(19)20-9(2,3)4/h5-7H2,1-4H3.
What are the key properties of tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate?
tert-butyl [1,1,1-trifluoro-2-(trifluoromethyl)hexan-2-yl] carbonate has a molecular weight of 324.26 g/mol, XLogP of 4.99, 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-(trifluoromethyl)hexan-2-yl] carbonate is sourced from PubChem (CID 21020798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).