1,1-diethoxy-3-(4-fluorophenyl)propan-2-one

C13H17FO3 — CID 11042838

IUPAC1,1-diethoxy-3-(4-fluorophenyl)propan-2-one
SMILESCCOC(OCC)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H17FO3/c1-3-16-13(17-4-2)12(15)9-10-5-7-11(14)8-6-10/h5-8,13H,3-4,9H2,1-2H3
InChIKeyGGMBOFNNEPZCRU-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.34
Rot. Bonds7

About 1,1-diethoxy-3-(4-fluorophenyl)propan-2-one

1,1-diethoxy-3-(4-fluorophenyl)propan-2-one (PubChem CID 11042838) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 1,1-diethoxy-3-(4-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1,1-diethoxy-3-(4-fluorophenyl)propan-2-one
PubChem CID11042838
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name1,1-diethoxy-3-(4-fluorophenyl)propan-2-one
SMILESCCOC(OCC)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H17FO3/c1-3-16-13(17-4-2)12(15)9-10-5-7-11(14)8-6-10/h5-8,13H,3-4,9H2,1-2H3
InChIKeyGGMBOFNNEPZCRU-UHFFFAOYSA-N
XLogP2.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-3-(4-fluorophenyl)propan-2-one?
The IUPAC name of 1,1-diethoxy-3-(4-fluorophenyl)propan-2-one (CID 11042838) is 1,1-diethoxy-3-(4-fluorophenyl)propan-2-one.
What is the SMILES notation for 1,1-diethoxy-3-(4-fluorophenyl)propan-2-one?
The canonical SMILES for 1,1-diethoxy-3-(4-fluorophenyl)propan-2-one is CCOC(OCC)C(=O)Cc1ccc(F)cc1.
What is the InChIKey of 1,1-diethoxy-3-(4-fluorophenyl)propan-2-one?
The InChIKey is GGMBOFNNEPZCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-3-16-13(17-4-2)12(15)9-10-5-7-11(14)8-6-10/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of 1,1-diethoxy-3-(4-fluorophenyl)propan-2-one?
1,1-diethoxy-3-(4-fluorophenyl)propan-2-one has a molecular weight of 240.27 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-3-(4-fluorophenyl)propan-2-one is sourced from PubChem (CID 11042838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).