2-[3,5-bis(trifluoromethyl)phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C20H17F7N2O2 — CID 55401372

IUPAC2-[3,5-bis(trifluoromethyl)phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H17F7N2O2/c21-16-3-1-2-4-17(16)28-5-7-29(8-6-28)18(30)12-31-15-10-13(19(22,23)24)9-14(11-15)20(25,26)27/h1-4,9-11H,5-8,12H2
InChIKeyPXWHCYIRUVQCPX-UHFFFAOYSA-N
MW450.35 g/mol
LogP4.59
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

2-[3,5-bis(trifluoromethyl)phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 55401372) has the molecular formula C20H17F7N2O2 and a molecular weight of 450.35 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID55401372
Molecular FormulaC20H17F7N2O2
Molecular Weight450.35 g/mol
Exact Mass450.12
IUPAC Name2-[3,5-bis(trifluoromethyl)phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H17F7N2O2/c21-16-3-1-2-4-17(16)28-5-7-29(8-6-28)18(30)12-31-15-10-13(19(22,23)24)9-14(11-15)20(25,26)27/h1-4,9-11H,5-8,12H2
InChIKeyPXWHCYIRUVQCPX-UHFFFAOYSA-N
XLogP4.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-phenoxyethanone
CID 807242
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 1310661
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone
CID 2544511
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 41162792
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115950323
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-1-pyrrolidin-1-ylethanone
CID 7328592
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[2-(hydroxymethyl)phenoxy]ethanone
CID 110891889
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 27878282
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 9483758
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
2-(4-bromo-2-chlorophenoxy)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1233602
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 2420338

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 55401372) is 2-[3,5-bis(trifluoromethyl)phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is PXWHCYIRUVQCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F7N2O2/c21-16-3-1-2-4-17(16)28-5-7-29(8-6-28)18(30)12-31-15-10-13(19(22,23)24)9-14(11-15)20(25,26)27/h1-4,9-11H,5-8,12H2.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
2-[3,5-bis(trifluoromethyl)phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 450.35 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenoxy]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55401372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).