trifluoromethoxy (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate

C6H6F6O4 — CID 157217399

IUPACtrifluoromethoxy (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate
SMILESCC(C)(OC(=O)OOC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O4/c1-4(2,5(7,8)9)14-3(13)15-16-6(10,11)12/h1-2H3
InChIKeyGETGNBKUSLNMCI-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.93
Rot. Bonds2

About trifluoromethoxy (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate

trifluoromethoxy (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate (PubChem CID 157217399) has the molecular formula C6H6F6O4 and a molecular weight of 256.10 g/mol. Its IUPAC name is trifluoromethoxy (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate.

Molecular Properties

Compound Nametrifluoromethoxy (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate
PubChem CID157217399
Molecular FormulaC6H6F6O4
Molecular Weight256.10 g/mol
Exact Mass256.02
IUPAC Nametrifluoromethoxy (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate
SMILESCC(C)(OC(=O)OOC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O4/c1-4(2,5(7,8)9)14-3(13)15-16-6(10,11)12/h1-2H3
InChIKeyGETGNBKUSLNMCI-UHFFFAOYSA-N
XLogP2.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(1,1,1-trifluoro-2-methylpropan-2-yl) 2,2-dimethylpropanoate
CID 130411404
(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) acetate;(1,1,1-trifluoro-2-methylpropan-2-yl) acetate
CID 160602540
(2,5-dihydroxypyrrol-1-yl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate
CID 90828189
(4-nitrosophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate
CID 88934920
bis(trifluoromethyl) carbonate
CID 21263525
methane;propan-2-one;1,1,1-trifluoro-2-methoxy-2-methylpropane
CID 162111882
bis(3-hydroxy-2,3-dimethylbutan-2-yl) carbonate
CID 118293174
tert-butylperoxycarbonyloxy (2-methylpropan-2-yl)oxy carbonate
CID 154021556
(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) ethaneperoxoate
CID 143284330
2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate
CID 171749588
(2S)-3-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 154464501
1-O-ethyl 3-O-(1,1,1-trifluoro-2-methylpropan-2-yl) 2-ethylpropanedioate
CID 57230566

Frequently Asked Questions

What is the IUPAC name of trifluoromethoxy (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate?
The IUPAC name of trifluoromethoxy (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate (CID 157217399) is trifluoromethoxy (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate.
What is the SMILES notation for trifluoromethoxy (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate?
The canonical SMILES for trifluoromethoxy (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate is CC(C)(OC(=O)OOC(F)(F)F)C(F)(F)F.
What is the InChIKey of trifluoromethoxy (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate?
The InChIKey is GETGNBKUSLNMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F6O4/c1-4(2,5(7,8)9)14-3(13)15-16-6(10,11)12/h1-2H3.
What are the key properties of trifluoromethoxy (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate?
trifluoromethoxy (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate has a molecular weight of 256.10 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethoxy (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate is sourced from PubChem (CID 157217399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).