(2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one

C11H11F3O2 — CID 101153138

IUPAC(2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one
SMILESC[C@H](C(=O)c1ccccc1)[C@@H](O)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-7(10(16)11(12,13)14)9(15)8-5-3-2-4-6-8/h2-7,10,16H,1H3/t7-,10-/m1/s1
InChIKeyXRHQQRLYRUYFAE-GMSGAONNSA-N
MW232.20 g/mol
LogP2.43
Rot. Bonds3

About (2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one

(2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one (PubChem CID 101153138) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is (2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name(2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one
PubChem CID101153138
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name(2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one
SMILESC[C@H](C(=O)c1ccccc1)[C@@H](O)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-7(10(16)11(12,13)14)9(15)8-5-3-2-4-6-8/h2-7,10,16H,1H3/t7-,10-/m1/s1
InChIKeyXRHQQRLYRUYFAE-GMSGAONNSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one
CID 13023589
4,4,4-trifluoro-2,3-dihydroxy-1-phenylbutan-1-one
CID 20709916
(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 101058066
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one
CID 10513528
3,3,4,4,5,5,5-heptafluoro-2-hydroxy-1-phenylpentan-1-one
CID 101051486
3,4-dihydroxy-2-methyl-1-phenylbutan-1-one
CID 53424893
3,3,4,5,5,5-hexafluoro-2-methyl-1-phenylpentan-1-one
CID 139779383
5,5,5-trifluoro-2,4-dimethyl-1-phenylpentan-1-one
CID 54076054
(2R,3S)-2,6,6-trimethyl-1-phenyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]heptane-1,5-dione
CID 101156809
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347
3,3-dimethoxy-2-methyl-1-phenylpropan-1-one
CID 12709072

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one?
The IUPAC name of (2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one (CID 101153138) is (2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one.
What is the SMILES notation for (2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one?
The canonical SMILES for (2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one is C[C@H](C(=O)c1ccccc1)[C@@H](O)C(F)(F)F.
What is the InChIKey of (2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one?
The InChIKey is XRHQQRLYRUYFAE-GMSGAONNSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-7(10(16)11(12,13)14)9(15)8-5-3-2-4-6-8/h2-7,10,16H,1H3/t7-,10-/m1/s1.
What are the key properties of (2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one?
(2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one has a molecular weight of 232.20 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one is sourced from PubChem (CID 101153138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).