3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one

C14H17FO3 — CID 107942425

IUPAC3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one
SMILESCCCOC1C(=O)CC1Oc1cccc(C)c1F
InChIInChI=1S/C14H17FO3/c1-3-7-17-14-10(16)8-12(14)18-11-6-4-5-9(2)13(11)15/h4-6,12,14H,3,7-8H2,1-2H3
InChIKeyJRDBPWSZIKPWPR-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.65
Rot. Bonds5

About 3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one

3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one (PubChem CID 107942425) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is 3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one.

Molecular Properties

Compound Name3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one
PubChem CID107942425
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Name3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one
SMILESCCCOC1C(=O)CC1Oc1cccc(C)c1F
InChIInChI=1S/C14H17FO3/c1-3-7-17-14-10(16)8-12(14)18-11-6-4-5-9(2)13(11)15/h4-6,12,14H,3,7-8H2,1-2H3
InChIKeyJRDBPWSZIKPWPR-UHFFFAOYSA-N
XLogP2.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one?
The IUPAC name of 3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one (CID 107942425) is 3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one.
What is the SMILES notation for 3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one?
The canonical SMILES for 3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one is CCCOC1C(=O)CC1Oc1cccc(C)c1F.
What is the InChIKey of 3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one?
The InChIKey is JRDBPWSZIKPWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c1-3-7-17-14-10(16)8-12(14)18-11-6-4-5-9(2)13(11)15/h4-6,12,14H,3,7-8H2,1-2H3.
What are the key properties of 3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one?
3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one has a molecular weight of 252.28 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one is sourced from PubChem (CID 107942425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).