4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one

C12H13F3O2 — CID 11791463

IUPAC4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one
SMILESCc1ccc(C(=O)CC(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-8-3-5-9(6-4-8)10(16)7-11(2,17)12(13,14)15/h3-6,17H,7H2,1-2H3
InChIKeyWKXCEBOWMRROJM-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.88
Rot. Bonds3

About 4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one

4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one (PubChem CID 11791463) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one
PubChem CID11791463
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one
SMILESCc1ccc(C(=O)CC(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O2/c1-8-3-5-9(6-4-8)10(16)7-11(2,17)12(13,14)15/h3-6,17H,7H2,1-2H3
InChIKeyWKXCEBOWMRROJM-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one
CID 11076394
4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one
CID 102224011
3,3-difluoro-6-methyl-1-(4-methylphenyl)hept-5-en-1-one
CID 101009550
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
4,4,4-trifluoro-3-hydroxy-3-methyl-1-thiophen-2-ylbutan-1-one
CID 10922579
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
ethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate
CID 138975394
1-methyl-4-(4,4,4-trifluorobut-1-en-2-yl)benzene
CID 122397383
4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid
CID 130365785
2,4-dimethyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide
CID 9084836
(3S)-N-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 8867596
3-amino-5,5-dimethyl-1-(4-methylphenyl)hexan-1-one
CID 116614561

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one (CID 11791463) is 4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one is Cc1ccc(C(=O)CC(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one?
The InChIKey is WKXCEBOWMRROJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-8-3-5-9(6-4-8)10(16)7-11(2,17)12(13,14)15/h3-6,17H,7H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one?
4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one has a molecular weight of 246.23 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one is sourced from PubChem (CID 11791463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).