4-[(2S,3R)-1,4-diethyl-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]-3-fluorophenol

C20H24F2N2O2 — CID 11810564

IUPAC4-[(2S,3R)-1,4-diethyl-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]-3-fluorophenol
SMILESCCN1CCN(CC)[C@@H](c2ccc(O)cc2F)[C@H]1c1ccc(O)cc1F
InChIInChI=1S/C20H24F2N2O2/c1-3-23-9-10-24(4-2)20(16-8-6-14(26)12-18(16)22)19(23)15-7-5-13(25)11-17(15)21/h5-8,11-12,19-20,25-26H,3-4,9-10H2,1-2H3/t19-,20+
InChIKeyQGRHXKBAWSXBSZ-BGYRXZFFSA-N
MW362.42 g/mol
LogP3.82
Rot. Bonds4

About 4-[(2S,3R)-1,4-diethyl-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]-3-fluorophenol

4-[(2S,3R)-1,4-diethyl-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]-3-fluorophenol (PubChem CID 11810564) has the molecular formula C20H24F2N2O2 and a molecular weight of 362.42 g/mol. Its IUPAC name is 4-[(2S,3R)-1,4-diethyl-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]-3-fluorophenol.

Molecular Properties

Compound Name4-[(2S,3R)-1,4-diethyl-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]-3-fluorophenol
PubChem CID11810564
Molecular FormulaC20H24F2N2O2
Molecular Weight362.42 g/mol
Exact Mass362.18
IUPAC Name4-[(2S,3R)-1,4-diethyl-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]-3-fluorophenol
SMILESCCN1CCN(CC)[C@@H](c2ccc(O)cc2F)[C@H]1c1ccc(O)cc1F
InChIInChI=1S/C20H24F2N2O2/c1-3-23-9-10-24(4-2)20(16-8-6-14(26)12-18(16)22)19(23)15-7-5-13(25)11-17(15)21/h5-8,11-12,19-20,25-26H,3-4,9-10H2,1-2H3/t19-,20+
InChIKeyQGRHXKBAWSXBSZ-BGYRXZFFSA-N
XLogP3.82
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-1,4-diethyl-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]-3-fluorophenol?
The IUPAC name of 4-[(2S,3R)-1,4-diethyl-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]-3-fluorophenol (CID 11810564) is 4-[(2S,3R)-1,4-diethyl-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]-3-fluorophenol.
What is the SMILES notation for 4-[(2S,3R)-1,4-diethyl-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]-3-fluorophenol?
The canonical SMILES for 4-[(2S,3R)-1,4-diethyl-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]-3-fluorophenol is CCN1CCN(CC)[C@@H](c2ccc(O)cc2F)[C@H]1c1ccc(O)cc1F.
What is the InChIKey of 4-[(2S,3R)-1,4-diethyl-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]-3-fluorophenol?
The InChIKey is QGRHXKBAWSXBSZ-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H24F2N2O2/c1-3-23-9-10-24(4-2)20(16-8-6-14(26)12-18(16)22)19(23)15-7-5-13(25)11-17(15)21/h5-8,11-12,19-20,25-26H,3-4,9-10H2,1-2H3/t19-,20+.
What are the key properties of 4-[(2S,3R)-1,4-diethyl-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]-3-fluorophenol?
4-[(2S,3R)-1,4-diethyl-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]-3-fluorophenol has a molecular weight of 362.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-1,4-diethyl-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]-3-fluorophenol is sourced from PubChem (CID 11810564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).