6,6,6-trifluoro-5-hydroxy-2,2-dimethylhexan-3-one

C8H13F3O2 — CID 11095585

IUPAC6,6,6-trifluoro-5-hydroxy-2,2-dimethylhexan-3-one
SMILESCC(C)(C)C(=O)CC(O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h6,13H,4H2,1-3H3
InChIKeyUUIWXKMULYUCRX-UHFFFAOYSA-N
MW198.18 g/mol
LogP1.91
Rot. Bonds2

About 6,6,6-trifluoro-5-hydroxy-2,2-dimethylhexan-3-one

6,6,6-trifluoro-5-hydroxy-2,2-dimethylhexan-3-one (PubChem CID 11095585) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 6,6,6-trifluoro-5-hydroxy-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name6,6,6-trifluoro-5-hydroxy-2,2-dimethylhexan-3-one
PubChem CID11095585
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name6,6,6-trifluoro-5-hydroxy-2,2-dimethylhexan-3-one
SMILESCC(C)(C)C(=O)CC(O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h6,13H,4H2,1-3H3
InChIKeyUUIWXKMULYUCRX-UHFFFAOYSA-N
XLogP1.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-5-hydroxy-2,2-dimethylhexan-3-one?
The IUPAC name of 6,6,6-trifluoro-5-hydroxy-2,2-dimethylhexan-3-one (CID 11095585) is 6,6,6-trifluoro-5-hydroxy-2,2-dimethylhexan-3-one.
What is the SMILES notation for 6,6,6-trifluoro-5-hydroxy-2,2-dimethylhexan-3-one?
The canonical SMILES for 6,6,6-trifluoro-5-hydroxy-2,2-dimethylhexan-3-one is CC(C)(C)C(=O)CC(O)C(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-5-hydroxy-2,2-dimethylhexan-3-one?
The InChIKey is UUIWXKMULYUCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h6,13H,4H2,1-3H3.
What are the key properties of 6,6,6-trifluoro-5-hydroxy-2,2-dimethylhexan-3-one?
6,6,6-trifluoro-5-hydroxy-2,2-dimethylhexan-3-one has a molecular weight of 198.18 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-5-hydroxy-2,2-dimethylhexan-3-one is sourced from PubChem (CID 11095585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).