1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one

C11H12F2O2 — CID 81268248

IUPAC1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C11H12F2O2/c1-6(2)3-10(14)7-4-8(12)11(15)9(13)5-7/h4-6,15H,3H2,1-2H3
InChIKeyUYZUVLJMAHYGRV-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.90
Rot. Bonds3

About 1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one

1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one (PubChem CID 81268248) has the molecular formula C11H12F2O2 and a molecular weight of 214.21 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one
PubChem CID81268248
Molecular FormulaC11H12F2O2
Molecular Weight214.21 g/mol
Exact Mass214.08
IUPAC Name1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C11H12F2O2/c1-6(2)3-10(14)7-4-8(12)11(15)9(13)5-7/h4-6,15H,3H2,1-2H3
InChIKeyUYZUVLJMAHYGRV-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-3-fluorophenyl)-3-methylbutan-1-one
CID 114962413
1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-methylbutan-1-one
CID 62379385
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one
CID 146009340
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-3-methylbutan-1-one
CID 82244841
3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one
CID 15659413
3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
CID 62620644
1-(3-chloro-5-fluoro-2-hydroxyphenyl)-3-methylbutan-1-one
CID 62380855
1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one
CID 114962381
5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
CID 83158869
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate
CID 7154074
1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one
CID 83988178

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one?
The IUPAC name of 1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one (CID 81268248) is 1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one is CC(C)CC(=O)c1cc(F)c(O)c(F)c1.
What is the InChIKey of 1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one?
The InChIKey is UYZUVLJMAHYGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2/c1-6(2)3-10(14)7-4-8(12)11(15)9(13)5-7/h4-6,15H,3H2,1-2H3.
What are the key properties of 1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one?
1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one has a molecular weight of 214.21 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 81268248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).