2-[4-[(1R,3S)-3-phenyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride

C22H27Cl2F3N2O — CID 13154811

IUPAC2-[4-[(1R,3S)-3-phenyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
SMILESCl.Cl.OCCN1CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C22H25F3N2O.2ClH/c23-22(24,25)17-6-7-18-19(16-4-2-1-3-5-16)15-21(20(18)14-17)27-10-8-26(9-11-27)12-13-28;;/h1-7,14,19,21,28H,8-13,15H2;2*1H/t19-,21+;;/m0../s1
InChIKeyBMZPEUOOCQCWIN-OYQUNXGCSA-N
MW463.37 g/mol
LogP4.74
Rot. Bonds4

About 2-[4-[(1R,3S)-3-phenyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride

2-[4-[(1R,3S)-3-phenyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride (PubChem CID 13154811) has the molecular formula C22H27Cl2F3N2O and a molecular weight of 463.37 g/mol. Its IUPAC name is 2-[4-[(1R,3S)-3-phenyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[4-[(1R,3S)-3-phenyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
PubChem CID13154811
Molecular FormulaC22H27Cl2F3N2O
Molecular Weight463.37 g/mol
Exact Mass462.15
IUPAC Name2-[4-[(1R,3S)-3-phenyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
SMILESCl.Cl.OCCN1CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C22H25F3N2O.2ClH/c23-22(24,25)17-6-7-18-19(16-4-2-1-3-5-16)15-21(20(18)14-17)27-10-8-26(9-11-27)12-13-28;;/h1-7,14,19,21,28H,8-13,15H2;2*1H/t19-,21+;;/m0../s1
InChIKeyBMZPEUOOCQCWIN-OYQUNXGCSA-N
XLogP4.74
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(1R,3S)-3-phenyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride with MolForge

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Related Compounds

Tefludazine
CID 71240
2-{4-[6-Fluoro-3-(4-fluoro-phenyl)-indan-1-yl]-piperazin-1-yl}-ethanol
CID 10320519
2-{4-[3-(4-Fluoro-phenyl)-indan-1-yl]-piperazin-1-yl}-ethanol
CID 13154791
2-{4-[3-(4-Fluoro-phenyl)-6-methyl-indan-1-yl]-piperazin-1-yl}-ethanol
CID 13154795
2-{4-[3-(4-Fluoro-phenyl)-6-trifluoromethyl-indan-1-yl]-piperazin-1-yl}-ethanol
CID 4913274
2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
CID 6917689
4-[3-(4-Fluoro-phenyl)-6-methyl-indan-1-yl]-1,2,2-trimethyl-piperazine
CID 10641744
4-[3-(4-Fluoro-phenyl)-6-trifluoromethyl-indan-1-yl]-1,2,2-trimethyl-piperazine
CID 10835172
1-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride
CID 20463003
CID 123841550
CID 123841550
2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
CID 10320518
2-[4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
CID 10478808

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,3S)-3-phenyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride?
The IUPAC name of 2-[4-[(1R,3S)-3-phenyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride (CID 13154811) is 2-[4-[(1R,3S)-3-phenyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride.
What is the SMILES notation for 2-[4-[(1R,3S)-3-phenyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride?
The canonical SMILES for 2-[4-[(1R,3S)-3-phenyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride is Cl.Cl.OCCN1CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-[4-[(1R,3S)-3-phenyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride?
The InChIKey is BMZPEUOOCQCWIN-OYQUNXGCSA-N. The full InChI is InChI=1S/C22H25F3N2O.2ClH/c23-22(24,25)17-6-7-18-19(16-4-2-1-3-5-16)15-21(20(18)14-17)27-10-8-26(9-11-27)12-13-28;;/h1-7,14,19,21,28H,8-13,15H2;2*1H/t19-,21+;;/m0../s1.
What are the key properties of 2-[4-[(1R,3S)-3-phenyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride?
2-[4-[(1R,3S)-3-phenyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride has a molecular weight of 463.37 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,3S)-3-phenyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride is sourced from PubChem (CID 13154811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).