3-(4-fluoro-2-methylphenoxy)-2-methoxycyclobutan-1-one

C12H13FO3 — CID 104673518

IUPAC3-(4-fluoro-2-methylphenoxy)-2-methoxycyclobutan-1-one
SMILESCOC1C(=O)CC1Oc1ccc(F)cc1C
InChIInChI=1S/C12H13FO3/c1-7-5-8(13)3-4-10(7)16-11-6-9(14)12(11)15-2/h3-5,11-12H,6H2,1-2H3
InChIKeyZWVJEQQJTIQRGF-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.87
Rot. Bonds3

About 3-(4-fluoro-2-methylphenoxy)-2-methoxycyclobutan-1-one

3-(4-fluoro-2-methylphenoxy)-2-methoxycyclobutan-1-one (PubChem CID 104673518) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenoxy)-2-methoxycyclobutan-1-one.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenoxy)-2-methoxycyclobutan-1-one
PubChem CID104673518
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name3-(4-fluoro-2-methylphenoxy)-2-methoxycyclobutan-1-one
SMILESCOC1C(=O)CC1Oc1ccc(F)cc1C
InChIInChI=1S/C12H13FO3/c1-7-5-8(13)3-4-10(7)16-11-6-9(14)12(11)15-2/h3-5,11-12H,6H2,1-2H3
InChIKeyZWVJEQQJTIQRGF-UHFFFAOYSA-N
XLogP1.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenoxy)-2-methoxycyclobutan-1-one?
The IUPAC name of 3-(4-fluoro-2-methylphenoxy)-2-methoxycyclobutan-1-one (CID 104673518) is 3-(4-fluoro-2-methylphenoxy)-2-methoxycyclobutan-1-one.
What is the SMILES notation for 3-(4-fluoro-2-methylphenoxy)-2-methoxycyclobutan-1-one?
The canonical SMILES for 3-(4-fluoro-2-methylphenoxy)-2-methoxycyclobutan-1-one is COC1C(=O)CC1Oc1ccc(F)cc1C.
What is the InChIKey of 3-(4-fluoro-2-methylphenoxy)-2-methoxycyclobutan-1-one?
The InChIKey is ZWVJEQQJTIQRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-7-5-8(13)3-4-10(7)16-11-6-9(14)12(11)15-2/h3-5,11-12H,6H2,1-2H3.
What are the key properties of 3-(4-fluoro-2-methylphenoxy)-2-methoxycyclobutan-1-one?
3-(4-fluoro-2-methylphenoxy)-2-methoxycyclobutan-1-one has a molecular weight of 224.23 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenoxy)-2-methoxycyclobutan-1-one is sourced from PubChem (CID 104673518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).