1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethanone

C18H20FN2O3+ — CID 4122156

IUPAC1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethanone
SMILESO=C(C[NH+]1CCN(c2ccccc2F)CC1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H19FN2O3/c19-14-3-1-2-4-15(14)21-9-7-20(8-10-21)12-18(24)13-5-6-16(22)17(23)11-13/h1-6,11,22-23H,7-10,12H2/p+1
InChIKeyXYIQNDGIKADVPQ-UHFFFAOYSA-O
MW331.37 g/mol
LogP0.82
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethanone

1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethanone (PubChem CID 4122156) has the molecular formula C18H20FN2O3+ and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethanone
PubChem CID4122156
Molecular FormulaC18H20FN2O3+
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethanone
SMILESO=C(C[NH+]1CCN(c2ccccc2F)CC1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H19FN2O3/c19-14-3-1-2-4-15(14)21-9-7-20(8-10-21)12-18(24)13-5-6-16(22)17(23)11-13/h1-6,11,22-23H,7-10,12H2/p+1
InChIKeyXYIQNDGIKADVPQ-UHFFFAOYSA-O
XLogP0.82
TPSA65.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethanone (CID 4122156) is 1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethanone is O=C(C[NH+]1CCN(c2ccccc2F)CC1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethanone?
The InChIKey is XYIQNDGIKADVPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19FN2O3/c19-14-3-1-2-4-15(14)21-9-7-20(8-10-21)12-18(24)13-5-6-16(22)17(23)11-13/h1-6,11,22-23H,7-10,12H2/p+1.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethanone has a molecular weight of 331.37 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 4122156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).