1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone

C18H25FN2O2 — CID 91918199

IUPAC1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H25FN2O2/c19-17-3-1-2-16(12-17)14-20-6-8-21(9-7-20)18(22)13-15-4-10-23-11-5-15/h1-3,12,15H,4-11,13-14H2
InChIKeyXGLXYVXFSKRULS-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.29
Rot. Bonds4

About 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone

1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 91918199) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID91918199
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H25FN2O2/c19-17-3-1-2-16(12-17)14-20-6-8-21(9-7-20)18(22)13-15-4-10-23-11-5-15/h1-3,12,15H,4-11,13-14H2
InChIKeyXGLXYVXFSKRULS-UHFFFAOYSA-N
XLogP2.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone (CID 91918199) is 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is XGLXYVXFSKRULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2/c19-17-3-1-2-16(12-17)14-20-6-8-21(9-7-20)18(22)13-15-4-10-23-11-5-15/h1-3,12,15H,4-11,13-14H2.
What are the key properties of 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone?
1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 320.41 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 91918199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).