1-(2-fluoro-5-methylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one

C13H17FO2 — CID 103456342

IUPAC1-(2-fluoro-5-methylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one
SMILESCc1ccc(F)c(C(=O)C(O)C(C)(C)C)c1
InChIInChI=1S/C13H17FO2/c1-8-5-6-10(14)9(7-8)11(15)12(16)13(2,3)4/h5-7,12,16H,1-4H3
InChIKeyQDICJQHTYLAXSM-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.72
Rot. Bonds2

About 1-(2-fluoro-5-methylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one

1-(2-fluoro-5-methylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one (PubChem CID 103456342) has the molecular formula C13H17FO2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one
PubChem CID103456342
Molecular FormulaC13H17FO2
Molecular Weight224.27 g/mol
Exact Mass224.12
IUPAC Name1-(2-fluoro-5-methylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one
SMILESCc1ccc(F)c(C(=O)C(O)C(C)(C)C)c1
InChIInChI=1S/C13H17FO2/c1-8-5-6-10(14)9(7-8)11(15)12(16)13(2,3)4/h5-7,12,16H,1-4H3
InChIKeyQDICJQHTYLAXSM-UHFFFAOYSA-N
XLogP2.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456132
1-(2-fluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456290
1-(2-fluoro-5-methylphenyl)-2-hydroxypentan-1-one
CID 103454045
2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)ethanone
CID 62961335
1-(2-fluoro-4,6-dimethylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 106880988
ethane;2-fluoro-5-methylbenzoyl chloride
CID 143991429
1-(2-fluoro-5-methylphenyl)-2-pyridin-4-ylpropan-1-one
CID 66470642
1-(2-fluoro-5-methylphenyl)-2-methoxypentan-1-one
CID 116708023
2-fluoro-5-methyl-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 82724689
2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-5-methylbenzamide
CID 103895431
2-(dimethylamino)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-one
CID 79052290
2-fluoro-N-[4-(1-hydroxyethyl)phenyl]-5-methylbenzamide
CID 62510659

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one (CID 103456342) is 1-(2-fluoro-5-methylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one is Cc1ccc(F)c(C(=O)C(O)C(C)(C)C)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one?
The InChIKey is QDICJQHTYLAXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-8-5-6-10(14)9(7-8)11(15)12(16)13(2,3)4/h5-7,12,16H,1-4H3.
What are the key properties of 1-(2-fluoro-5-methylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one?
1-(2-fluoro-5-methylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one has a molecular weight of 224.27 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one is sourced from PubChem (CID 103456342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).