(3R)-6,6,6-trifluoro-3-hydroxy-3-methylhexane-2,4-dione

C7H9F3O3 — CID 124638793

IUPAC(3R)-6,6,6-trifluoro-3-hydroxy-3-methylhexane-2,4-dione
SMILESCC(=O)[C@@](C)(O)C(=O)CC(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-4(11)6(2,13)5(12)3-7(8,9)10/h13H,3H2,1-2H3/t6-/m1/s1
InChIKeyKIOJBTMJNLLURI-ZCFIWIBFSA-N
MW198.14 g/mol
LogP0.85
Rot. Bonds3

About (3R)-6,6,6-trifluoro-3-hydroxy-3-methylhexane-2,4-dione

(3R)-6,6,6-trifluoro-3-hydroxy-3-methylhexane-2,4-dione (PubChem CID 124638793) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is (3R)-6,6,6-trifluoro-3-hydroxy-3-methylhexane-2,4-dione.

Molecular Properties

Compound Name(3R)-6,6,6-trifluoro-3-hydroxy-3-methylhexane-2,4-dione
PubChem CID124638793
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Name(3R)-6,6,6-trifluoro-3-hydroxy-3-methylhexane-2,4-dione
SMILESCC(=O)[C@@](C)(O)C(=O)CC(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-4(11)6(2,13)5(12)3-7(8,9)10/h13H,3H2,1-2H3/t6-/m1/s1
InChIKeyKIOJBTMJNLLURI-ZCFIWIBFSA-N
XLogP0.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-hydroxy-3-methylheptane-2,4-dione
CID 131227261
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
cesium 3,3,3-trifluoropropanoate
CID 171782209
(5R)-1,1,1,2,2,6,6,7,7,7-decafluoro-5-hydroxy-5-methylheptan-3-one
CID 98454869
4-chloro-1,1,1-trifluoropentan-3-one
CID 146236110
5-acetyloxy-2-hydroxy-2,5-dimethyl-3-oxohexanoic acid
CID 87885234
methanol;1,1,1-trifluoropropan-2-one
CID 143449036
3,4-dihydroxy-3,4-dimethylhexane-2,5-dione
CID 538401
3-fluoro-3-methylhexan-2-one
CID 157210993
4-fluoro-4-methylhexan-2-one
CID 126626777
1,1,1,7,7,7-hexafluoroheptane-3,5-dione
CID 130398258
4-hydroxy-4-methylpentan-2-one
CID 87257073

Frequently Asked Questions

What is the IUPAC name of (3R)-6,6,6-trifluoro-3-hydroxy-3-methylhexane-2,4-dione?
The IUPAC name of (3R)-6,6,6-trifluoro-3-hydroxy-3-methylhexane-2,4-dione (CID 124638793) is (3R)-6,6,6-trifluoro-3-hydroxy-3-methylhexane-2,4-dione.
What is the SMILES notation for (3R)-6,6,6-trifluoro-3-hydroxy-3-methylhexane-2,4-dione?
The canonical SMILES for (3R)-6,6,6-trifluoro-3-hydroxy-3-methylhexane-2,4-dione is CC(=O)[C@@](C)(O)C(=O)CC(F)(F)F.
What is the InChIKey of (3R)-6,6,6-trifluoro-3-hydroxy-3-methylhexane-2,4-dione?
The InChIKey is KIOJBTMJNLLURI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H9F3O3/c1-4(11)6(2,13)5(12)3-7(8,9)10/h13H,3H2,1-2H3/t6-/m1/s1.
What are the key properties of (3R)-6,6,6-trifluoro-3-hydroxy-3-methylhexane-2,4-dione?
(3R)-6,6,6-trifluoro-3-hydroxy-3-methylhexane-2,4-dione has a molecular weight of 198.14 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6,6,6-trifluoro-3-hydroxy-3-methylhexane-2,4-dione is sourced from PubChem (CID 124638793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).