4-ethoxy-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one

C18H26FNO3 — CID 56783971

IUPAC4-ethoxy-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one
SMILESCCOCCCC(=O)N1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H26FNO3/c1-2-23-13-3-4-17(21)20-11-9-15(10-12-20)18(22)14-5-7-16(19)8-6-14/h5-8,15,18,22H,2-4,9-13H2,1H3
InChIKeyFQZHLNDRKFOYRR-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.91
Rot. Bonds7

About 4-ethoxy-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one

4-ethoxy-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one (PubChem CID 56783971) has the molecular formula C18H26FNO3 and a molecular weight of 323.41 g/mol. Its IUPAC name is 4-ethoxy-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-ethoxy-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one
PubChem CID56783971
Molecular FormulaC18H26FNO3
Molecular Weight323.41 g/mol
Exact Mass323.19
IUPAC Name4-ethoxy-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one
SMILESCCOCCCC(=O)N1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H26FNO3/c1-2-23-13-3-4-17(21)20-11-9-15(10-12-20)18(22)14-5-7-16(19)8-6-14/h5-8,15,18,22H,2-4,9-13H2,1H3
InChIKeyFQZHLNDRKFOYRR-UHFFFAOYSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-ethoxy-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-ethoxy-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one (CID 56783971) is 4-ethoxy-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-ethoxy-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-ethoxy-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one is CCOCCCC(=O)N1CCC(C(O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-ethoxy-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one?
The InChIKey is FQZHLNDRKFOYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO3/c1-2-23-13-3-4-17(21)20-11-9-15(10-12-20)18(22)14-5-7-16(19)8-6-14/h5-8,15,18,22H,2-4,9-13H2,1H3.
What are the key properties of 4-ethoxy-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one?
4-ethoxy-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one has a molecular weight of 323.41 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 56783971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).