[1,1,1,3,3,3-hexafluoro-2-[4-(4-piperazin-1-ylphenyl)phenyl]propan-2-yl] 2,2,2-trifluoroacetate

C21H17F9N2O2 — CID 90255197

IUPAC[1,1,1,3,3,3-hexafluoro-2-[4-(4-piperazin-1-ylphenyl)phenyl]propan-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC(c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H17F9N2O2/c22-19(23,24)17(33)34-18(20(25,26)27,21(28,29)30)15-5-1-13(2-6-15)14-3-7-16(8-4-14)32-11-9-31-10-12-32/h1-8,31H,9-12H2
InChIKeyRJBUHMHKOPCRJW-UHFFFAOYSA-N
MW500.36 g/mol
LogP5.19
Rot. Bonds4

About [1,1,1,3,3,3-hexafluoro-2-[4-(4-piperazin-1-ylphenyl)phenyl]propan-2-yl] 2,2,2-trifluoroacetate

[1,1,1,3,3,3-hexafluoro-2-[4-(4-piperazin-1-ylphenyl)phenyl]propan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 90255197) has the molecular formula C21H17F9N2O2 and a molecular weight of 500.36 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[4-(4-piperazin-1-ylphenyl)phenyl]propan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[4-(4-piperazin-1-ylphenyl)phenyl]propan-2-yl] 2,2,2-trifluoroacetate
PubChem CID90255197
Molecular FormulaC21H17F9N2O2
Molecular Weight500.36 g/mol
Exact Mass500.11
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[4-(4-piperazin-1-ylphenyl)phenyl]propan-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC(c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H17F9N2O2/c22-19(23,24)17(33)34-18(20(25,26)27,21(28,29)30)15-5-1-13(2-6-15)14-3-7-16(8-4-14)32-11-9-31-10-12-32/h1-8,31H,9-12H2
InChIKeyRJBUHMHKOPCRJW-UHFFFAOYSA-N
XLogP5.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.36
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[4-(4-piperazin-1-ylphenyl)phenyl]propan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[4-(4-piperazin-1-ylphenyl)phenyl]propan-2-yl] 2,2,2-trifluoroacetate (CID 90255197) is [1,1,1,3,3,3-hexafluoro-2-[4-(4-piperazin-1-ylphenyl)phenyl]propan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[4-(4-piperazin-1-ylphenyl)phenyl]propan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[4-(4-piperazin-1-ylphenyl)phenyl]propan-2-yl] 2,2,2-trifluoroacetate is O=C(OC(c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[4-(4-piperazin-1-ylphenyl)phenyl]propan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is RJBUHMHKOPCRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F9N2O2/c22-19(23,24)17(33)34-18(20(25,26)27,21(28,29)30)15-5-1-13(2-6-15)14-3-7-16(8-4-14)32-11-9-31-10-12-32/h1-8,31H,9-12H2.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[4-(4-piperazin-1-ylphenyl)phenyl]propan-2-yl] 2,2,2-trifluoroacetate?
[1,1,1,3,3,3-hexafluoro-2-[4-(4-piperazin-1-ylphenyl)phenyl]propan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 500.36 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[4-(4-piperazin-1-ylphenyl)phenyl]propan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90255197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).