1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C23H22F4N2O4 — CID 15840434

IUPAC1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C(Cc1ccccc1OC(F)(F)C(F)F)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C23H22F4N2O4/c24-21(25)23(26,27)33-19-8-4-2-5-15(19)13-20(30)28-11-9-17(10-12-28)29-18-7-3-1-6-16(18)14-32-22(29)31/h1-8,17,21H,9-14H2
InChIKeyLTNYIVSHLFCNNM-UHFFFAOYSA-N
MW466.43 g/mol
LogP4.61
Rot. Bonds6

About 1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 15840434) has the molecular formula C23H22F4N2O4 and a molecular weight of 466.43 g/mol. Its IUPAC name is 1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID15840434
Molecular FormulaC23H22F4N2O4
Molecular Weight466.43 g/mol
Exact Mass466.15
IUPAC Name1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C(Cc1ccccc1OC(F)(F)C(F)F)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C23H22F4N2O4/c24-21(25)23(26,27)33-19-8-4-2-5-15(19)13-20(30)28-11-9-17(10-12-28)29-18-7-3-1-6-16(18)14-32-22(29)31/h1-8,17,21H,9-14H2
InChIKeyLTNYIVSHLFCNNM-UHFFFAOYSA-N
XLogP4.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 15840434) is 1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C(Cc1ccccc1OC(F)(F)C(F)F)N1CCC(N2C(=O)OCc3ccccc32)CC1.
What is the InChIKey of 1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is LTNYIVSHLFCNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O4/c24-21(25)23(26,27)33-19-8-4-2-5-15(19)13-20(30)28-11-9-17(10-12-28)29-18-7-3-1-6-16(18)14-32-22(29)31/h1-8,17,21H,9-14H2.
What are the key properties of 1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 466.43 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 15840434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).