4,4,4-trifluoro-3,3-dimethylbutan-2-one

C6H9F3O — CID 20621503

IUPAC4,4,4-trifluoro-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)C(F)(F)F
InChIInChI=1S/C6H9F3O/c1-4(10)5(2,3)6(7,8)9/h1-3H3
InChIKeyMCNZHBZJJRPBMI-UHFFFAOYSA-N
MW154.13 g/mol
LogP2.16
Rot. Bonds1

About 4,4,4-trifluoro-3,3-dimethylbutan-2-one

4,4,4-trifluoro-3,3-dimethylbutan-2-one (PubChem CID 20621503) has the molecular formula C6H9F3O and a molecular weight of 154.13 g/mol. Its IUPAC name is 4,4,4-trifluoro-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3,3-dimethylbutan-2-one
PubChem CID20621503
Molecular FormulaC6H9F3O
Molecular Weight154.13 g/mol
Exact Mass154.06
IUPAC Name4,4,4-trifluoro-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)C(F)(F)F
InChIInChI=1S/C6H9F3O/c1-4(10)5(2,3)6(7,8)9/h1-3H3
InChIKeyMCNZHBZJJRPBMI-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.13
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Fluoro-3,3-dimethyl-2-butanone
CID 11263495
Perfluoro-t-butyl methyl ketone
CID 12735374
1,1,1-Trifluoro-3,3-dimethyl-butan-2-one
CID 10855679
1,1,1-Trifluoro-4,4-dimethylpentan-3-one
CID 21334196
1,1,1-Trifluoromethylacetone
CID 57069019
1,2,2-Trifluoro-4,4-dimethylpentan-3-one
CID 15507741
1,1,2-Trifluoro-4,4-dimethylpentan-3-one
CID 15507742
4-Fluoro-3-(fluoromethyl)-3-methylbutan-2-one
CID 13019433
4-Fluoro-3,3-dimethylbutan-2-one
CID 13019441
1,1,1-Trifluoro-4,4-dimethylpentane-2,3-dione
CID 14915386
5,5,5-Trifluoro-3,3-dimethylpentan-2-one
CID 18337744
3-Methyl-3-(trifluoromethyl)pentan-2-one
CID 21051695

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3,3-dimethylbutan-2-one?
The IUPAC name of 4,4,4-trifluoro-3,3-dimethylbutan-2-one (CID 20621503) is 4,4,4-trifluoro-3,3-dimethylbutan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-3,3-dimethylbutan-2-one?
The canonical SMILES for 4,4,4-trifluoro-3,3-dimethylbutan-2-one is CC(=O)C(C)(C)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3,3-dimethylbutan-2-one?
The InChIKey is MCNZHBZJJRPBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O/c1-4(10)5(2,3)6(7,8)9/h1-3H3.
What are the key properties of 4,4,4-trifluoro-3,3-dimethylbutan-2-one?
4,4,4-trifluoro-3,3-dimethylbutan-2-one has a molecular weight of 154.13 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3,3-dimethylbutan-2-one is sourced from PubChem (CID 20621503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).