1-(4-benzylpiperidin-1-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone

C20H19F4NO2 — CID 112778179

IUPAC1-(4-benzylpiperidin-1-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone
SMILESO=C(COc1c(F)c(F)cc(F)c1F)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H19F4NO2/c21-15-11-16(22)19(24)20(18(15)23)27-12-17(26)25-8-6-14(7-9-25)10-13-4-2-1-3-5-13/h1-5,11,14H,6-10,12H2
InChIKeyFACQGNIZHPXWAY-UHFFFAOYSA-N
MW381.37 g/mol
LogP4.10
Rot. Bonds5

About 1-(4-benzylpiperidin-1-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone

1-(4-benzylpiperidin-1-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone (PubChem CID 112778179) has the molecular formula C20H19F4NO2 and a molecular weight of 381.37 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone
PubChem CID112778179
Molecular FormulaC20H19F4NO2
Molecular Weight381.37 g/mol
Exact Mass381.14
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone
SMILESO=C(COc1c(F)c(F)cc(F)c1F)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H19F4NO2/c21-15-11-16(22)19(24)20(18(15)23)27-12-17(26)25-8-6-14(7-9-25)10-13-4-2-1-3-5-13/h1-5,11,14H,6-10,12H2
InChIKeyFACQGNIZHPXWAY-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[2-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]ethanone
CID 21053636
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-3-chloro-5-methoxybenzonitrile
CID 7893208
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 2362965
[4-[(4-phenylphenyl)methyl]piperidin-1-yl]-(2,3,5,6-tetrafluorophenyl)methanone
CID 46086891
[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]urea
CID 11675741
2-[5-(aminomethyl)-2-methoxyphenoxy]-1-(4-benzylpiperidin-1-yl)ethanone
CID 139677549
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
1-(4-benzylpiperidin-1-yl)-2-[(2-fluorophenyl)methylamino]ethanone
CID 108997532
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate
CID 2338180
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23827029

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone (CID 112778179) is 1-(4-benzylpiperidin-1-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone is O=C(COc1c(F)c(F)cc(F)c1F)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone?
The InChIKey is FACQGNIZHPXWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO2/c21-15-11-16(22)19(24)20(18(15)23)27-12-17(26)25-8-6-14(7-9-25)10-13-4-2-1-3-5-13/h1-5,11,14H,6-10,12H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone?
1-(4-benzylpiperidin-1-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone has a molecular weight of 381.37 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone is sourced from PubChem (CID 112778179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).