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

C18H19FN2O3 — CID 4122157

IUPAC1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(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
InChIKeyXYIQNDGIKADVPQ-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.24
Rot. Bonds4

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

1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 4122157) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID4122157
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(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
InChIKeyXYIQNDGIKADVPQ-UHFFFAOYSA-N
XLogP2.24
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-Dihydroxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 7162004
3-(3,4-Dihydroxy-phenyl)-1-(4-dimethylamino-phenyl)-propenone
CID 14977368
1-(3,4-Dimethoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 3242978
3-(3,4-Dihydroxy-phenyl)-1-(3-dimethylamino-phenyl)-propenone
CID 14977367
1-(4-Hydroxyphenyl)-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 155537441
1-(2,4-Dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 7161998
2-[4-(4-Chlorophenyl)piperazin-1-yl]-1-(3,4-dihydroxyphenyl)ethanone
CID 4122021
(E)-3-(3,4-dihydroxyphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 102143535
(E)-3-(3,4-dihydroxyphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 102143536
1-(3,4-Dihydroxy-5-nitrophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 10278522
1-(3,4-Dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 11373272
1-(3,4-Dihydroxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanone
CID 11453189

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 4122157) is 1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is O=C(CN1CCN(c2ccccc2F)CC1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is XYIQNDGIKADVPQ-UHFFFAOYSA-N. 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.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 330.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4122157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).