3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydroiodide

C14H20F3IN2O2 — CID 3051821

IUPAC3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydroiodide
SMILESI.OCC(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H19F3N2O2.HI/c15-14(16,17)11-2-1-3-12(8-11)19-6-4-18(5-7-19)9-13(21)10-20;/h1-3,8,13,20-21H,4-7,9-10H2;1H
InChIKeyMHTCEGGSFSYSBH-UHFFFAOYSA-N
MW432.22 g/mol
LogP1.80
Rot. Bonds4

About 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydroiodide

3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydroiodide (PubChem CID 3051821) has the molecular formula C14H20F3IN2O2 and a molecular weight of 432.22 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydroiodide.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydroiodide
PubChem CID3051821
Molecular FormulaC14H20F3IN2O2
Molecular Weight432.22 g/mol
Exact Mass432.05
IUPAC Name3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydroiodide
SMILESI.OCC(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H19F3N2O2.HI/c15-14(16,17)11-2-1-3-12(8-11)19-6-4-18(5-7-19)9-13(21)10-20;/h1-3,8,13,20-21H,4-7,9-10H2;1H
InChIKeyMHTCEGGSFSYSBH-UHFFFAOYSA-N
XLogP1.80
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.22
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydroiodide?
The IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydroiodide (CID 3051821) is 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydroiodide.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydroiodide?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydroiodide is I.OCC(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydroiodide?
The InChIKey is MHTCEGGSFSYSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2.HI/c15-14(16,17)11-2-1-3-12(8-11)19-6-4-18(5-7-19)9-13(21)10-20;/h1-3,8,13,20-21H,4-7,9-10H2;1H.
What are the key properties of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydroiodide?
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydroiodide has a molecular weight of 432.22 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol;hydroiodide is sourced from PubChem (CID 3051821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).