1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one

C12H15FO3 — CID 103446826

IUPAC1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one
SMILESCCC(C)(O)C(=O)c1cc(F)ccc1OC
InChIInChI=1S/C12H15FO3/c1-4-12(2,15)11(14)9-7-8(13)5-6-10(9)16-3/h5-7,15H,4H2,1-3H3
InChIKeyXYNFUUXATMXPFG-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.18
Rot. Bonds4

About 1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one

1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one (PubChem CID 103446826) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one
PubChem CID103446826
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one
SMILESCCC(C)(O)C(=O)c1cc(F)ccc1OC
InChIInChI=1S/C12H15FO3/c1-4-12(2,15)11(14)9-7-8(13)5-6-10(9)16-3/h5-7,15H,4H2,1-3H3
InChIKeyXYNFUUXATMXPFG-UHFFFAOYSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1-(5-fluoro-2-methoxyphenyl)-2-hydroxybutan-1-one
CID 103447173
2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 131390571
3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid
CID 116918063
1-(5-fluoro-2-methoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 116566511
(2S)-2-(5-fluoro-2-methoxyphenyl)butan-2-ol
CID 97294141
4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727272
2-amino-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 79002350
propyl 5-fluoro-2-methoxybenzoate
CID 78846828
2-(1,1-difluoropropyl)-4-fluoro-1-methoxybenzene
CID 116841226
1-(5-fluoro-2-methoxyphenyl)hexan-1-one
CID 43161521
2-ethoxy-1-(5-fluoro-2-methoxyphenyl)butan-1-one
CID 116707692
1-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-one
CID 43161544

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one?
The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one (CID 103446826) is 1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one.
What is the SMILES notation for 1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one?
The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one is CCC(C)(O)C(=O)c1cc(F)ccc1OC.
What is the InChIKey of 1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one?
The InChIKey is XYNFUUXATMXPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-4-12(2,15)11(14)9-7-8(13)5-6-10(9)16-3/h5-7,15H,4H2,1-3H3.
What are the key properties of 1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one?
1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one has a molecular weight of 226.25 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one is sourced from PubChem (CID 103446826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).