(2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol

C16H25FN2O2 — CID 124778972

IUPAC(2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCN(C[C@H](O)c2ccccc2F)C[C@H]1C
InChIInChI=1S/C16H25FN2O2/c1-12-9-18(7-8-19(12)10-13(2)20)11-16(21)14-5-3-4-6-15(14)17/h3-6,12-13,16,20-21H,7-11H2,1-2H3/t12-,13+,16+/m1/s1
InChIKeySSGNZJTYUPBOKE-WWGRRREGSA-N
MW296.39 g/mol
LogP1.25
Rot. Bonds5

About (2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol

(2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol (PubChem CID 124778972) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is (2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol
PubChem CID124778972
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Name(2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCN(C[C@H](O)c2ccccc2F)C[C@H]1C
InChIInChI=1S/C16H25FN2O2/c1-12-9-18(7-8-19(12)10-13(2)20)11-16(21)14-5-3-4-6-15(14)17/h3-6,12-13,16,20-21H,7-11H2,1-2H3/t12-,13+,16+/m1/s1
InChIKeySSGNZJTYUPBOKE-WWGRRREGSA-N
XLogP1.25
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 124780336
3-(4-ethyl-3-methylpiperazin-1-yl)-1-(2-fluorophenyl)-2-methylpropan-1-ol
CID 115997156
2-(aziridin-1-yl)-1-(2-fluorophenyl)ethanol
CID 82125307
(1S)-1-(2-fluorophenyl)-2-[4-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanol
CID 34179618
(1R)-1-(2-fluorophenyl)-2-[(2R)-2-methylpiperidin-1-yl]ethanol
CID 95153941
(2S)-1-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol
CID 124776706
1-(2-fluorophenyl)-2-(3-propylpyrrolidin-1-yl)ethanol
CID 113246642
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol
CID 56802797
(1R)-2-[4-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-1-phenylethanol
CID 95319125
1-(2-fluorophenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethanol
CID 110898564
1-[4-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-ethylpiperazin-1-yl]propan-2-ol
CID 71932950
(2R)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-ethylpiperazin-1-yl]propan-2-ol
CID 100866973

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol (CID 124778972) is (2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol is C[C@H](O)CN1CCN(C[C@H](O)c2ccccc2F)C[C@H]1C.
What is the InChIKey of (2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol?
The InChIKey is SSGNZJTYUPBOKE-WWGRRREGSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-12-9-18(7-8-19(12)10-13(2)20)11-16(21)14-5-3-4-6-15(14)17/h3-6,12-13,16,20-21H,7-11H2,1-2H3/t12-,13+,16+/m1/s1.
What are the key properties of (2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol?
(2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol has a molecular weight of 296.39 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 124778972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).