(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one

C12H13F3O3 — CID 101058066

IUPAC(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one
SMILESCOc1ccc(C(=O)[C@H](C)[C@@H](O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-7(11(17)12(13,14)15)10(16)8-3-5-9(18-2)6-4-8/h3-7,11,17H,1-2H3/t7-,11+/m0/s1
InChIKeyJPAFZYVQGQSWGK-WRWORJQWSA-N
MW262.23 g/mol
LogP2.44
Rot. Bonds4

About (2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one

(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one (PubChem CID 101058066) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is (2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one.

Molecular Properties

Compound Name(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one
PubChem CID101058066
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one
SMILESCOc1ccc(C(=O)[C@H](C)[C@@H](O)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-7(11(17)12(13,14)15)10(16)8-3-5-9(18-2)6-4-8/h3-7,11,17H,1-2H3/t7-,11+/m0/s1
InChIKeyJPAFZYVQGQSWGK-WRWORJQWSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one
CID 101153138
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
(2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one
CID 132529754
4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)-2-(trifluoromethyl)pentane-1,3-dione
CID 12656487
3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylpropan-1-one
CID 54202264
2-(tert-butylamino)-3,3,3-trifluoro-1-(4-methoxyphenyl)propan-1-one
CID 162535953
sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride
CID 173420090
2-(4-methoxyphenyl)-2-oxoacetic acid;tris(propan-2-ol);titanium
CID 10573266
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one?
The IUPAC name of (2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one (CID 101058066) is (2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one.
What is the SMILES notation for (2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one?
The canonical SMILES for (2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one is COc1ccc(C(=O)[C@H](C)[C@@H](O)C(F)(F)F)cc1.
What is the InChIKey of (2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one?
The InChIKey is JPAFZYVQGQSWGK-WRWORJQWSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-7(11(17)12(13,14)15)10(16)8-3-5-9(18-2)6-4-8/h3-7,11,17H,1-2H3/t7-,11+/m0/s1.
What are the key properties of (2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one?
(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one has a molecular weight of 262.23 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one is sourced from PubChem (CID 101058066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).