1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one

C12H15FO3 — CID 103446280

IUPAC1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one
SMILESCOc1ccc(CC(=O)C(C)(C)O)cc1F
InChIInChI=1S/C12H15FO3/c1-12(2,15)11(14)7-8-4-5-10(16-3)9(13)6-8/h4-6,15H,7H2,1-3H3
InChIKeyDROBFCDBRHBLBI-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.72
Rot. Bonds4

About 1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one

1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one (PubChem CID 103446280) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one
PubChem CID103446280
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one
SMILESCOc1ccc(CC(=O)C(C)(C)O)cc1F
InChIInChI=1S/C12H15FO3/c1-12(2,15)11(14)7-8-4-5-10(16-3)9(13)6-8/h4-6,15H,7H2,1-3H3
InChIKeyDROBFCDBRHBLBI-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-one
CID 82282114
2-(3-fluoro-4-methoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 43393255
1-(3-fluoro-4-methoxyphenyl)-3-hydroxybutan-2-one
CID 103451541
1-(3-fluoro-4-methoxyphenyl)-3-methoxypentan-2-one
CID 116707093
3-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 64671122
1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one
CID 62620066
1-(3,5-dimethylphenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 114966135
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 62622130
1-(3-fluoro-4-methoxyphenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586735
[1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium
CID 6347254
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9269129
N-(2,2-difluoro-3-hydroxypropyl)-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 104858213

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one (CID 103446280) is 1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one is COc1ccc(CC(=O)C(C)(C)O)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one?
The InChIKey is DROBFCDBRHBLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-12(2,15)11(14)7-8-4-5-10(16-3)9(13)6-8/h4-6,15H,7H2,1-3H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one?
1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one has a molecular weight of 226.25 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 103446280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).