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

C22H24F4N2O — CID 6917689

IUPAC2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C22H24F4N2O/c23-17-4-1-15(2-5-17)19-14-21(28-9-7-27(8-10-28)11-12-29)20-13-16(22(24,25)26)3-6-18(19)20/h1-6,13,19,21,29H,7-12,14H2/t19-,21+/m1/s1
InChIKeyJSBWGXQXCRYYTG-CTNGQTDRSA-N
MW408.44 g/mol
LogP4.03
Rot. Bonds4

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

2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol (PubChem CID 6917689) has the molecular formula C22H24F4N2O and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
PubChem CID6917689
Molecular FormulaC22H24F4N2O
Molecular Weight408.44 g/mol
Exact Mass408.18
IUPAC Name2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C22H24F4N2O/c23-17-4-1-15(2-5-17)19-14-21(28-9-7-27(8-10-28)11-12-29)20-13-16(22(24,25)26)3-6-18(19)20/h1-6,13,19,21,29H,7-12,14H2/t19-,21+/m1/s1
InChIKeyJSBWGXQXCRYYTG-CTNGQTDRSA-N
XLogP4.03
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol (CID 6917689) is 2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol is OCCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
The InChIKey is JSBWGXQXCRYYTG-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H24F4N2O/c23-17-4-1-15(2-5-17)19-14-21(28-9-7-27(8-10-28)11-12-29)20-13-16(22(24,25)26)3-6-18(19)20/h1-6,13,19,21,29H,7-12,14H2/t19-,21+/m1/s1.
What are the key properties of 2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol has a molecular weight of 408.44 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 6917689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).