[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate

C15H11F9N2O3 — CID 91749996

IUPAC[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H11F9N2O3/c16-13(17,18)9-7-8(1-2-10(9)29-12(28)15(22,23)24)25-3-5-26(6-4-25)11(27)14(19,20)21/h1-2,7H,3-6H2
InChIKeyFRQQAVKJHQNQJP-UHFFFAOYSA-N
MW438.25 g/mol
LogP3.38
Rot. Bonds2

About [4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate

[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 91749996) has the molecular formula C15H11F9N2O3 and a molecular weight of 438.25 g/mol. Its IUPAC name is [4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
PubChem CID91749996
Molecular FormulaC15H11F9N2O3
Molecular Weight438.25 g/mol
Exact Mass438.06
IUPAC Name[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H11F9N2O3/c16-13(17,18)9-7-8(1-2-10(9)29-12(28)15(22,23)24)25-3-5-26(6-4-25)11(27)14(19,20)21/h1-2,7H,3-6H2
InChIKeyFRQQAVKJHQNQJP-UHFFFAOYSA-N
XLogP3.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.25
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate (CID 91749996) is [4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate is O=C(Oc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is FRQQAVKJHQNQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F9N2O3/c16-13(17,18)9-7-8(1-2-10(9)29-12(28)15(22,23)24)25-3-5-26(6-4-25)11(27)14(19,20)21/h1-2,7H,3-6H2.
What are the key properties of [4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate?
[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 438.25 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91749996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).