1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one

C12H14F2O2 — CID 103456132

IUPAC1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one
SMILESCC(C)(C)C(O)C(=O)c1cc(F)ccc1F
InChIInChI=1S/C12H14F2O2/c1-12(2,3)11(16)10(15)8-6-7(13)4-5-9(8)14/h4-6,11,16H,1-3H3
InChIKeyPWVAUTDUGBNUCX-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.55
Rot. Bonds2

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

1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one (PubChem CID 103456132) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one
PubChem CID103456132
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one
SMILESCC(C)(C)C(O)C(=O)c1cc(F)ccc1F
InChIInChI=1S/C12H14F2O2/c1-12(2,3)11(16)10(15)8-6-7(13)4-5-9(8)14/h4-6,11,16H,1-3H3
InChIKeyPWVAUTDUGBNUCX-UHFFFAOYSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluoro-5-methylphenyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456342
1-(2-fluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456290
1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one
CID 103458391
2-bromo-1-(2,5-difluorophenyl)-2,2-difluoroethanone
CID 130136879
2-(2,5-difluorophenyl)-N-methyl-2-oxoacetamide
CID 82112280
1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one
CID 116708756
2,2-dimethylpropyl 2,5-difluorobenzoate
CID 91716897
2-amino-1-(2,5-difluorophenyl)-4-methylpentan-1-one
CID 82048981
2-bromo-1-(2,5-difluorophenyl)pentan-1-one
CID 82254695
2,5-difluoro-N-(4-hydroxy-2,2-dimethylpentyl)benzamide
CID 111479742
2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 79793272
2-amino-2-cyclopropyl-1-(2,5-difluorophenyl)ethanone
CID 130986103

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one (CID 103456132) is 1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one is CC(C)(C)C(O)C(=O)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one?
The InChIKey is PWVAUTDUGBNUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-12(2,3)11(16)10(15)8-6-7(13)4-5-9(8)14/h4-6,11,16H,1-3H3.
What are the key properties of 1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one?
1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one has a molecular weight of 228.24 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one is sourced from PubChem (CID 103456132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).