1-[3-fluoro-4-(4-methoxybutan-2-yloxy)phenyl]ethanone

C13H17FO3 — CID 115687961

IUPAC1-[3-fluoro-4-(4-methoxybutan-2-yloxy)phenyl]ethanone
SMILESCOCCC(C)Oc1ccc(C(C)=O)cc1F
InChIInChI=1S/C13H17FO3/c1-9(6-7-16-3)17-13-5-4-11(10(2)15)8-12(13)14/h4-5,8-9H,6-7H2,1-3H3
InChIKeySKOBFCHDTHHXIZ-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.83
Rot. Bonds6

About 1-[3-fluoro-4-(4-methoxybutan-2-yloxy)phenyl]ethanone

1-[3-fluoro-4-(4-methoxybutan-2-yloxy)phenyl]ethanone (PubChem CID 115687961) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-methoxybutan-2-yloxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-methoxybutan-2-yloxy)phenyl]ethanone
PubChem CID115687961
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name1-[3-fluoro-4-(4-methoxybutan-2-yloxy)phenyl]ethanone
SMILESCOCCC(C)Oc1ccc(C(C)=O)cc1F
InChIInChI=1S/C13H17FO3/c1-9(6-7-16-3)17-13-5-4-11(10(2)15)8-12(13)14/h4-5,8-9H,6-7H2,1-3H3
InChIKeySKOBFCHDTHHXIZ-UHFFFAOYSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-methoxybutan-2-yloxy)phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-(4-methoxybutan-2-yloxy)phenyl]ethanone (CID 115687961) is 1-[3-fluoro-4-(4-methoxybutan-2-yloxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-(4-methoxybutan-2-yloxy)phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-(4-methoxybutan-2-yloxy)phenyl]ethanone is COCCC(C)Oc1ccc(C(C)=O)cc1F.
What is the InChIKey of 1-[3-fluoro-4-(4-methoxybutan-2-yloxy)phenyl]ethanone?
The InChIKey is SKOBFCHDTHHXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-9(6-7-16-3)17-13-5-4-11(10(2)15)8-12(13)14/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 1-[3-fluoro-4-(4-methoxybutan-2-yloxy)phenyl]ethanone?
1-[3-fluoro-4-(4-methoxybutan-2-yloxy)phenyl]ethanone has a molecular weight of 240.27 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-methoxybutan-2-yloxy)phenyl]ethanone is sourced from PubChem (CID 115687961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).