1,1,1-trifluoro-2-hydroxy-2-methyloctan-4-one

C9H15F3O2 — CID 153346206

IUPAC1,1,1-trifluoro-2-hydroxy-2-methyloctan-4-one
SMILESCCCCC(=O)CC(C)(O)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-3-4-5-7(13)6-8(2,14)9(10,11)12/h14H,3-6H2,1-2H3
InChIKeySLMRTNVWDFVEHZ-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.45
Rot. Bonds5

About 1,1,1-trifluoro-2-hydroxy-2-methyloctan-4-one

1,1,1-trifluoro-2-hydroxy-2-methyloctan-4-one (PubChem CID 153346206) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-hydroxy-2-methyloctan-4-one.

Molecular Properties

Compound Name1,1,1-trifluoro-2-hydroxy-2-methyloctan-4-one
PubChem CID153346206
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name1,1,1-trifluoro-2-hydroxy-2-methyloctan-4-one
SMILESCCCCC(=O)CC(C)(O)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-3-4-5-7(13)6-8(2,14)9(10,11)12/h14H,3-6H2,1-2H3
InChIKeySLMRTNVWDFVEHZ-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-one
CID 153345536
7-hydroxy-7-methylundecan-5-one
CID 121007959
1,1,1-trifluorotridecan-3-one
CID 14914275
1,1,1-trifluoroundecan-3-one
CID 62620056
2,2-dihydroxyhexacosan-4-one
CID 141351870
1,1,1-trifluorooctan-4-one
CID 79404361
2-methyl-2-propylsulfanyloctan-4-one
CID 88902576
(2S)-1,1,1-trifluoro-2-methylheptan-2-ol
CID 147580819
1,1,1,2,2,3,3-heptafluoro-4-methyloctan-4-ol
CID 154267693
2,2-dimethyldodecane-5,8-dione
CID 13333855
(E)-1-methoxy-3,3-dimethylnon-1-en-5-one
CID 134907473
dodecan-5-one
CID 29771

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-hydroxy-2-methyloctan-4-one?
The IUPAC name of 1,1,1-trifluoro-2-hydroxy-2-methyloctan-4-one (CID 153346206) is 1,1,1-trifluoro-2-hydroxy-2-methyloctan-4-one.
What is the SMILES notation for 1,1,1-trifluoro-2-hydroxy-2-methyloctan-4-one?
The canonical SMILES for 1,1,1-trifluoro-2-hydroxy-2-methyloctan-4-one is CCCCC(=O)CC(C)(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-hydroxy-2-methyloctan-4-one?
The InChIKey is SLMRTNVWDFVEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-3-4-5-7(13)6-8(2,14)9(10,11)12/h14H,3-6H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-hydroxy-2-methyloctan-4-one?
1,1,1-trifluoro-2-hydroxy-2-methyloctan-4-one has a molecular weight of 212.21 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-hydroxy-2-methyloctan-4-one is sourced from PubChem (CID 153346206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).