1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride

C23H35Cl2FN2O2 — CID 16804887

IUPAC1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COC12CC3CC(CC(C3)C1)C2)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H33FN2O2.2ClH/c24-21-3-1-2-4-22(21)26-7-5-25(6-8-26)15-20(27)16-28-23-12-17-9-18(13-23)11-19(10-17)14-23;;/h1-4,17-20,27H,5-16H2;2*1H
InChIKeyCGDOOSPBDQIERK-UHFFFAOYSA-N
MW461.45 g/mol
LogP4.14
Rot. Bonds6

About 1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride

1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride (PubChem CID 16804887) has the molecular formula C23H35Cl2FN2O2 and a molecular weight of 461.45 g/mol. Its IUPAC name is 1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
PubChem CID16804887
Molecular FormulaC23H35Cl2FN2O2
Molecular Weight461.45 g/mol
Exact Mass460.21
IUPAC Name1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COC12CC3CC(CC(C3)C1)C2)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H33FN2O2.2ClH/c24-21-3-1-2-4-22(21)26-7-5-25(6-8-26)15-20(27)16-28-23-12-17-9-18(13-23)11-19(10-17)14-23;;/h1-4,17-20,27H,5-16H2;2*1H
InChIKeyCGDOOSPBDQIERK-UHFFFAOYSA-N
XLogP4.14
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The IUPAC name of 1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride (CID 16804887) is 1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride is Cl.Cl.OC(COC12CC3CC(CC(C3)C1)C2)CN1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The InChIKey is CGDOOSPBDQIERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O2.2ClH/c24-21-3-1-2-4-22(21)26-7-5-25(6-8-26)15-20(27)16-28-23-12-17-9-18(13-23)11-19(10-17)14-23;;/h1-4,17-20,27H,5-16H2;2*1H.
What are the key properties of 1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride has a molecular weight of 461.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 16804887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).