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

C11H12F2O2 — CID 103446142

IUPAC1-(3,5-difluorophenyl)-3-hydroxy-3-methylbutan-2-one
SMILESCC(C)(O)C(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C11H12F2O2/c1-11(2,15)10(14)5-7-3-8(12)6-9(13)4-7/h3-4,6,15H,5H2,1-2H3
InChIKeyLONOBZODDKIYGM-UHFFFAOYSA-N
MW214.21 g/mol
LogP1.85
Rot. Bonds3

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

1-(3,5-difluorophenyl)-3-hydroxy-3-methylbutan-2-one (PubChem CID 103446142) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-hydroxy-3-methylbutan-2-one
PubChem CID103446142
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name1-(3,5-difluorophenyl)-3-hydroxy-3-methylbutan-2-one
SMILESCC(C)(O)C(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C11H12F2O2/c1-11(2,15)10(14)5-7-3-8(12)6-9(13)4-7/h3-4,6,15H,5H2,1-2H3
InChIKeyLONOBZODDKIYGM-UHFFFAOYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one
CID 59128716
3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one
CID 105412081
1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one
CID 105405524
3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one
CID 105411898
1-(3,5-difluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 105412044
1-(3,5-difluorophenyl)butan-2-one
CID 61496651
1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one
CID 105405276
4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one
CID 105411896
1-(4-chloro-2-fluorophenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446096
1-bromo-3-(3,5-difluorophenyl)propan-2-one
CID 53403276
7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one
CID 105411953
3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 103446073

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-hydroxy-3-methylbutan-2-one?
The IUPAC name of 1-(3,5-difluorophenyl)-3-hydroxy-3-methylbutan-2-one (CID 103446142) is 1-(3,5-difluorophenyl)-3-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-hydroxy-3-methylbutan-2-one?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-hydroxy-3-methylbutan-2-one is CC(C)(O)C(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-hydroxy-3-methylbutan-2-one?
The InChIKey is LONOBZODDKIYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-11(2,15)10(14)5-7-3-8(12)6-9(13)4-7/h3-4,6,15H,5H2,1-2H3.
What are the key properties of 1-(3,5-difluorophenyl)-3-hydroxy-3-methylbutan-2-one?
1-(3,5-difluorophenyl)-3-hydroxy-3-methylbutan-2-one has a molecular weight of 214.21 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 103446142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).