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

C14H19F3N2O2 — CID 3051822

IUPAC3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol
SMILESOCC(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H19F3N2O2/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
InChIKeyDMNPQIPZBGWMQT-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.18
Rot. Bonds4

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

3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol (PubChem CID 3051822) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol
PubChem CID3051822
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol
SMILESOCC(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H19F3N2O2/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
InChIKeyDMNPQIPZBGWMQT-UHFFFAOYSA-N
XLogP1.18
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol (CID 3051822) is 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol is 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?
The InChIKey is DMNPQIPZBGWMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/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.
What are the key properties of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol?
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1,2-diol has a molecular weight of 304.31 g/mol, XLogP of 1.18, 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 is sourced from PubChem (CID 3051822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).