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

C21H24F2N2O — CID 13154767

IUPAC2-[4-[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIInChI=1S/C21H24F2N2O/c22-16-3-1-15(2-4-16)19-14-21(20-13-17(23)5-6-18(19)20)25-9-7-24(8-10-25)11-12-26/h1-6,13,19,21,26H,7-12,14H2/t19-,21+/m0/s1
InChIKeyKHGDILJGZLKKBP-PZJWPPBQSA-N
MW358.43 g/mol
LogP3.15
Rot. Bonds4

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

2-[4-[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol (PubChem CID 13154767) has the molecular formula C21H24F2N2O and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[4-[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
PubChem CID13154767
Molecular FormulaC21H24F2N2O
Molecular Weight358.43 g/mol
Exact Mass358.19
IUPAC Name2-[4-[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIInChI=1S/C21H24F2N2O/c22-16-3-1-15(2-4-16)19-14-21(20-13-17(23)5-6-18(19)20)25-9-7-24(8-10-25)11-12-26/h1-6,13,19,21,26H,7-12,14H2/t19-,21+/m0/s1
InChIKeyKHGDILJGZLKKBP-PZJWPPBQSA-N
XLogP3.15
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol (CID 13154767) is 2-[4-[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol is OCCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1.
What is the InChIKey of 2-[4-[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
The InChIKey is KHGDILJGZLKKBP-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H24F2N2O/c22-16-3-1-15(2-4-16)19-14-21(20-13-17(23)5-6-18(19)20)25-9-7-24(8-10-25)11-12-26/h1-6,13,19,21,26H,7-12,14H2/t19-,21+/m0/s1.
What are the key properties of 2-[4-[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
2-[4-[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol has a molecular weight of 358.43 g/mol, XLogP of 3.15, 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)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 13154767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).