1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one

C13H17FO2 — CID 146006763

IUPAC1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one
SMILESCOc1cc(F)cc(C(=O)CC(C)(C)C)c1
InChIInChI=1S/C13H17FO2/c1-13(2,3)8-12(15)9-5-10(14)7-11(6-9)16-4/h5-7H,8H2,1-4H3
InChIKeyUOOWPNUJLKNQEH-UHFFFAOYSA-N
MW224.28 g/mol
LogP3.45
Rot. Bonds3

About 1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one

1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one (PubChem CID 146006763) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one
PubChem CID146006763
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one
SMILESCOc1cc(F)cc(C(=O)CC(C)(C)C)c1
InChIInChI=1S/C13H17FO2/c1-13(2,3)8-12(15)9-5-10(14)7-11(6-9)16-4/h5-7H,8H2,1-4H3
InChIKeyUOOWPNUJLKNQEH-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one (CID 146006763) is 1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one is COc1cc(F)cc(C(=O)CC(C)(C)C)c1.
What is the InChIKey of 1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one?
The InChIKey is UOOWPNUJLKNQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-13(2,3)8-12(15)9-5-10(14)7-11(6-9)16-4/h5-7H,8H2,1-4H3.
What are the key properties of 1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one?
1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one has a molecular weight of 224.28 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 146006763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).