1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol

C17H19F9N2O2 — CID 5034583

IUPAC1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESOC(COC(C(F)(F)F)C(F)(F)F)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H19F9N2O2/c18-15(19,20)11-2-1-3-12(8-11)28-6-4-27(5-7-28)9-13(29)10-30-14(16(21,22)23)17(24,25)26/h1-3,8,13-14,29H,4-7,9-10H2
InChIKeyJRROWDOYTFYBON-UHFFFAOYSA-N
MW454.33 g/mol
LogP3.70
Rot. Bonds6

About 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol

1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 5034583) has the molecular formula C17H19F9N2O2 and a molecular weight of 454.33 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
PubChem CID5034583
Molecular FormulaC17H19F9N2O2
Molecular Weight454.33 g/mol
Exact Mass454.13
IUPAC Name1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESOC(COC(C(F)(F)F)C(F)(F)F)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H19F9N2O2/c18-15(19,20)11-2-1-3-12(8-11)28-6-4-27(5-7-28)9-13(29)10-30-14(16(21,22)23)17(24,25)26/h1-3,8,13-14,29H,4-7,9-10H2
InChIKeyJRROWDOYTFYBON-UHFFFAOYSA-N
XLogP3.70
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (CID 5034583) is 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is OC(COC(C(F)(F)F)C(F)(F)F)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is JRROWDOYTFYBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F9N2O2/c18-15(19,20)11-2-1-3-12(8-11)28-6-4-27(5-7-28)9-13(29)10-30-14(16(21,22)23)17(24,25)26/h1-3,8,13-14,29H,4-7,9-10H2.
What are the key properties of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 454.33 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 5034583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).