1,1,1-trifluoro-2-methyl-3-oxobutan-2-olate

C5H6F3O2- — CID 18720591

IUPAC1,1,1-trifluoro-2-methyl-3-oxobutan-2-olate
SMILESCC(=O)C(C)([O-])C(F)(F)F
InChIInChI=1S/C5H6F3O2/c1-3(9)4(2,10)5(6,7)8/h1-2H3/q-1
InChIKeyNAQUBPGZQYWRIB-UHFFFAOYSA-N
MW155.09 g/mol
LogP0.26
Rot. Bonds1

About 1,1,1-trifluoro-2-methyl-3-oxobutan-2-olate

1,1,1-trifluoro-2-methyl-3-oxobutan-2-olate (PubChem CID 18720591) has the molecular formula C5H6F3O2- and a molecular weight of 155.09 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methyl-3-oxobutan-2-olate.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methyl-3-oxobutan-2-olate
PubChem CID18720591
Molecular FormulaC5H6F3O2-
Molecular Weight155.09 g/mol
Exact Mass155.03
IUPAC Name1,1,1-trifluoro-2-methyl-3-oxobutan-2-olate
SMILESCC(=O)C(C)([O-])C(F)(F)F
InChIInChI=1S/C5H6F3O2/c1-3(9)4(2,10)5(6,7)8/h1-2H3/q-1
InChIKeyNAQUBPGZQYWRIB-UHFFFAOYSA-N
XLogP0.26
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.09
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methanol;1,1,1-trifluoropropan-2-one
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2,2,2-trifluoroacetate acetate
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3-fluoro-3-methylhexan-2-one
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3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoic acid
CID 2736186
bromo(trifluoro)methane;propan-2-one
CID 174337129
bis(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-olate);molybdenum
CID 158302613
3-amino-3-methylbutan-2-one
CID 4913006
iodanium 2,2-dimethylpropanoate
CID 172810367
CID 58312499
CID 58312499
2,2-dimethylpropanoate;palladium
CID 146681285
potassium 2,2-dimethylpropanoate
CID 23662159
barium(2+);bis(2,2-dimethylpropanoate)
CID 15120173

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methyl-3-oxobutan-2-olate?
The IUPAC name of 1,1,1-trifluoro-2-methyl-3-oxobutan-2-olate (CID 18720591) is 1,1,1-trifluoro-2-methyl-3-oxobutan-2-olate.
What is the SMILES notation for 1,1,1-trifluoro-2-methyl-3-oxobutan-2-olate?
The canonical SMILES for 1,1,1-trifluoro-2-methyl-3-oxobutan-2-olate is CC(=O)C(C)([O-])C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methyl-3-oxobutan-2-olate?
The InChIKey is NAQUBPGZQYWRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3O2/c1-3(9)4(2,10)5(6,7)8/h1-2H3/q-1.
What are the key properties of 1,1,1-trifluoro-2-methyl-3-oxobutan-2-olate?
1,1,1-trifluoro-2-methyl-3-oxobutan-2-olate has a molecular weight of 155.09 g/mol, XLogP of 0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methyl-3-oxobutan-2-olate is sourced from PubChem (CID 18720591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).