(1R)-1-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol

C19H21ClF3N2O+ — CID 7033039

IUPAC(1R)-1-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol
SMILESO[C@@H](C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClF3N2O/c20-16-6-4-14(5-7-16)18(26)13-24-8-10-25(11-9-24)17-3-1-2-15(12-17)19(21,22)23/h1-7,12,18,26H,8-11,13H2/p+1/t18-/m0/s1
InChIKeyPXRQAJQMGGXGBO-SFHVURJKSA-O
MW385.84 g/mol
LogP2.80
Rot. Bonds4

About (1R)-1-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol

(1R)-1-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol (PubChem CID 7033039) has the molecular formula C19H21ClF3N2O+ and a molecular weight of 385.84 g/mol. Its IUPAC name is (1R)-1-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol
PubChem CID7033039
Molecular FormulaC19H21ClF3N2O+
Molecular Weight385.84 g/mol
Exact Mass385.13
IUPAC Name(1R)-1-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol
SMILESO[C@@H](C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClF3N2O/c20-16-6-4-14(5-7-16)18(26)13-24-8-10-25(11-9-24)17-3-1-2-15(12-17)19(21,22)23/h1-7,12,18,26H,8-11,13H2/p+1/t18-/m0/s1
InChIKeyPXRQAJQMGGXGBO-SFHVURJKSA-O
XLogP2.80
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol?
The IUPAC name of (1R)-1-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol (CID 7033039) is (1R)-1-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol.
What is the SMILES notation for (1R)-1-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol?
The canonical SMILES for (1R)-1-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol is O[C@@H](C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (1R)-1-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol?
The InChIKey is PXRQAJQMGGXGBO-SFHVURJKSA-O. The full InChI is InChI=1S/C19H20ClF3N2O/c20-16-6-4-14(5-7-16)18(26)13-24-8-10-25(11-9-24)17-3-1-2-15(12-17)19(21,22)23/h1-7,12,18,26H,8-11,13H2/p+1/t18-/m0/s1.
What are the key properties of (1R)-1-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol?
(1R)-1-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol has a molecular weight of 385.84 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol is sourced from PubChem (CID 7033039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).