3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one

C12H13F3O3 — CID 103446073

IUPAC3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
SMILESCC(C)(O)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-11(2,17)10(16)7-8-3-5-9(6-4-8)18-12(13,14)15/h3-6,17H,7H2,1-2H3
InChIKeyVHRSCZUZLHPMSS-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.47
Rot. Bonds4

About 3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one

3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one (PubChem CID 103446073) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
PubChem CID103446073
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
SMILESCC(C)(O)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-11(2,17)10(16)7-8-3-5-9(6-4-8)18-12(13,14)15/h3-6,17H,7H2,1-2H3
InChIKeyVHRSCZUZLHPMSS-UHFFFAOYSA-N
XLogP2.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 103446982
3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 116746756
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 16790000
3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one
CID 103446225
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 62622266
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 111596763
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 62620228
1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea
CID 47384187
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one?
The IUPAC name of 3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one (CID 103446073) is 3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one.
What is the SMILES notation for 3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one?
The canonical SMILES for 3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one is CC(C)(O)C(=O)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one?
The InChIKey is VHRSCZUZLHPMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-11(2,17)10(16)7-8-3-5-9(6-4-8)18-12(13,14)15/h3-6,17H,7H2,1-2H3.
What are the key properties of 3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one?
3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one has a molecular weight of 262.23 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one is sourced from PubChem (CID 103446073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).