(2R)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol

C19H24F3N2O2S+ — CID 2336277

IUPAC(2R)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol
SMILESO[C@@H](COCc1cccs1)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H23F3N2O2S/c20-19(21,22)15-3-1-4-16(11-15)24-8-6-23(7-9-24)12-17(25)13-26-14-18-5-2-10-27-18/h1-5,10-11,17,25H,6-9,12-14H2/p+1/t17-/m1/s1
InChIKeyMZJADLNSIFQRAD-QGZVFWFLSA-O
MW401.47 g/mol
LogP2.05
Rot. Bonds7

About (2R)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol

(2R)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol (PubChem CID 2336277) has the molecular formula C19H24F3N2O2S+ and a molecular weight of 401.47 g/mol. Its IUPAC name is (2R)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol
PubChem CID2336277
Molecular FormulaC19H24F3N2O2S+
Molecular Weight401.47 g/mol
Exact Mass401.15
IUPAC Name(2R)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol
SMILESO[C@@H](COCc1cccs1)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H23F3N2O2S/c20-19(21,22)15-3-1-4-16(11-15)24-8-6-23(7-9-24)12-17(25)13-26-14-18-5-2-10-27-18/h1-5,10-11,17,25H,6-9,12-14H2/p+1/t17-/m1/s1
InChIKeyMZJADLNSIFQRAD-QGZVFWFLSA-O
XLogP2.05
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol (CID 2336277) is (2R)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol is O[C@@H](COCc1cccs1)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2R)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol?
The InChIKey is MZJADLNSIFQRAD-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H23F3N2O2S/c20-19(21,22)15-3-1-4-16(11-15)24-8-6-23(7-9-24)12-17(25)13-26-14-18-5-2-10-27-18/h1-5,10-11,17,25H,6-9,12-14H2/p+1/t17-/m1/s1.
What are the key properties of (2R)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol?
(2R)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol has a molecular weight of 401.47 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(thiophen-2-ylmethoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 2336277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).