(3R)-4,4,4-trifluoro-3-hydroxy-1-(2-methylphenyl)butan-1-one

C11H11F3O2 — CID 53255011

IUPAC(3R)-4,4,4-trifluoro-3-hydroxy-1-(2-methylphenyl)butan-1-one
SMILESCc1ccccc1C(=O)C[C@@H](O)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-7-4-2-3-5-8(7)9(15)6-10(16)11(12,13)14/h2-5,10,16H,6H2,1H3/t10-/m1/s1
InChIKeyLOGCOYBJHOPWMZ-SNVBAGLBSA-N
MW232.20 g/mol
LogP2.49
Rot. Bonds3

About (3R)-4,4,4-trifluoro-3-hydroxy-1-(2-methylphenyl)butan-1-one

(3R)-4,4,4-trifluoro-3-hydroxy-1-(2-methylphenyl)butan-1-one (PubChem CID 53255011) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-3-hydroxy-1-(2-methylphenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-4,4,4-trifluoro-3-hydroxy-1-(2-methylphenyl)butan-1-one
PubChem CID53255011
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name(3R)-4,4,4-trifluoro-3-hydroxy-1-(2-methylphenyl)butan-1-one
SMILESCc1ccccc1C(=O)C[C@@H](O)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-7-4-2-3-5-8(7)9(15)6-10(16)11(12,13)14/h2-5,10,16H,6H2,1H3/t10-/m1/s1
InChIKeyLOGCOYBJHOPWMZ-SNVBAGLBSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(2-methylphenyl)pentan-1-one
CID 62620781
[4-(2-methylphenyl)-4-oxobutan-2-yl]phosphonic acid
CID 66796167
1,2-bis(2-methylphenyl)ethanone
CID 11345119
2-(1-iodoethoxy)-1-(2-methylphenyl)ethanone
CID 166958709
1-(2-methylphenyl)-2-methylsulfanylethanone
CID 14815227
3-(2-methylphenyl)-3-oxopropanal
CID 15648082
2-(3,5-dimethylphenyl)-1-(2-methylphenyl)ethanone
CID 54911077
1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one
CID 162516243
5-methyl-1-(2-methylphenyl)hexane-1,4-dione
CID 58283906
2-hydroxy-N-[(E)-(5,5,5-trifluoro-4-hydroxypentan-2-ylidene)amino]benzamide
CID 177387060
2-(4-chlorophenyl)-1,4-bis(2-methylphenyl)butane-1,4-dione
CID 167435263
2-(dimethylamino)-1-(2-methylphenyl)ethanone;hydrochloride
CID 178200159

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,4-trifluoro-3-hydroxy-1-(2-methylphenyl)butan-1-one?
The IUPAC name of (3R)-4,4,4-trifluoro-3-hydroxy-1-(2-methylphenyl)butan-1-one (CID 53255011) is (3R)-4,4,4-trifluoro-3-hydroxy-1-(2-methylphenyl)butan-1-one.
What is the SMILES notation for (3R)-4,4,4-trifluoro-3-hydroxy-1-(2-methylphenyl)butan-1-one?
The canonical SMILES for (3R)-4,4,4-trifluoro-3-hydroxy-1-(2-methylphenyl)butan-1-one is Cc1ccccc1C(=O)C[C@@H](O)C(F)(F)F.
What is the InChIKey of (3R)-4,4,4-trifluoro-3-hydroxy-1-(2-methylphenyl)butan-1-one?
The InChIKey is LOGCOYBJHOPWMZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-7-4-2-3-5-8(7)9(15)6-10(16)11(12,13)14/h2-5,10,16H,6H2,1H3/t10-/m1/s1.
What are the key properties of (3R)-4,4,4-trifluoro-3-hydroxy-1-(2-methylphenyl)butan-1-one?
(3R)-4,4,4-trifluoro-3-hydroxy-1-(2-methylphenyl)butan-1-one has a molecular weight of 232.20 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trifluoro-3-hydroxy-1-(2-methylphenyl)butan-1-one is sourced from PubChem (CID 53255011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).