1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone

C18H24F2N2O2 — CID 91918201

IUPAC1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)N1CCN(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C18H24F2N2O2/c19-16-2-1-15(17(20)12-16)13-21-5-7-22(8-6-21)18(23)11-14-3-9-24-10-4-14/h1-2,12,14H,3-11,13H2
InChIKeyOXFHXUSRMVBPQE-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.43
Rot. Bonds4

About 1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone

1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 91918201) has the molecular formula C18H24F2N2O2 and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID91918201
Molecular FormulaC18H24F2N2O2
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)N1CCN(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C18H24F2N2O2/c19-16-2-1-15(17(20)12-16)13-21-5-7-22(8-6-21)18(23)11-14-3-9-24-10-4-14/h1-2,12,14H,3-11,13H2
InChIKeyOXFHXUSRMVBPQE-UHFFFAOYSA-N
XLogP2.43
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone (CID 91918201) is 1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)N1CCN(Cc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is OXFHXUSRMVBPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O2/c19-16-2-1-15(17(20)12-16)13-21-5-7-22(8-6-21)18(23)11-14-3-9-24-10-4-14/h1-2,12,14H,3-11,13H2.
What are the key properties of 1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone?
1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 338.40 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 91918201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).