3-(4-fluorophenyl)-6-methoxyhexan-2-one

C13H17FO2 — CID 178185729

IUPAC3-(4-fluorophenyl)-6-methoxyhexan-2-one
SMILESCOCCCC(C(C)=O)c1ccc(F)cc1
InChIInChI=1S/C13H17FO2/c1-10(15)13(4-3-9-16-2)11-5-7-12(14)8-6-11/h5-8,13H,3-4,9H2,1-2H3
InChIKeyKJVUNPDSHZLRJU-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.92
Rot. Bonds6

About 3-(4-fluorophenyl)-6-methoxyhexan-2-one

3-(4-fluorophenyl)-6-methoxyhexan-2-one (PubChem CID 178185729) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-methoxyhexan-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-methoxyhexan-2-one
PubChem CID178185729
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name3-(4-fluorophenyl)-6-methoxyhexan-2-one
SMILESCOCCCC(C(C)=O)c1ccc(F)cc1
InChIInChI=1S/C13H17FO2/c1-10(15)13(4-3-9-16-2)11-5-7-12(14)8-6-11/h5-8,13H,3-4,9H2,1-2H3
InChIKeyKJVUNPDSHZLRJU-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-methoxyhexan-2-one?
The IUPAC name of 3-(4-fluorophenyl)-6-methoxyhexan-2-one (CID 178185729) is 3-(4-fluorophenyl)-6-methoxyhexan-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-6-methoxyhexan-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-6-methoxyhexan-2-one is COCCCC(C(C)=O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-6-methoxyhexan-2-one?
The InChIKey is KJVUNPDSHZLRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-10(15)13(4-3-9-16-2)11-5-7-12(14)8-6-11/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-6-methoxyhexan-2-one?
3-(4-fluorophenyl)-6-methoxyhexan-2-one has a molecular weight of 224.28 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-methoxyhexan-2-one is sourced from PubChem (CID 178185729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).