5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methyl]-2-fluorophenol

C19H21FN2O3 — CID 56926586

IUPAC5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methyl]-2-fluorophenol
SMILESOc1cc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)ccc1F
InChIInChI=1S/C19H21FN2O3/c20-16-3-1-14(11-17(16)23)13-21-5-7-22(8-6-21)15-2-4-18-19(12-15)25-10-9-24-18/h1-4,11-12,23H,5-10,13H2
InChIKeySXICCGPFVRVNMD-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.62
Rot. Bonds3

About 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methyl]-2-fluorophenol

5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methyl]-2-fluorophenol (PubChem CID 56926586) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methyl]-2-fluorophenol.

Molecular Properties

Compound Name5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methyl]-2-fluorophenol
PubChem CID56926586
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methyl]-2-fluorophenol
SMILESOc1cc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)ccc1F
InChIInChI=1S/C19H21FN2O3/c20-16-3-1-14(11-17(16)23)13-21-5-7-22(8-6-21)15-2-4-18-19(12-15)25-10-9-24-18/h1-4,11-12,23H,5-10,13H2
InChIKeySXICCGPFVRVNMD-UHFFFAOYSA-N
XLogP2.62
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methyl]-2-fluorophenol?
The IUPAC name of 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methyl]-2-fluorophenol (CID 56926586) is 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methyl]-2-fluorophenol.
What is the SMILES notation for 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methyl]-2-fluorophenol?
The canonical SMILES for 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methyl]-2-fluorophenol is Oc1cc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)ccc1F.
What is the InChIKey of 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methyl]-2-fluorophenol?
The InChIKey is SXICCGPFVRVNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3/c20-16-3-1-14(11-17(16)23)13-21-5-7-22(8-6-21)15-2-4-18-19(12-15)25-10-9-24-18/h1-4,11-12,23H,5-10,13H2.
What are the key properties of 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methyl]-2-fluorophenol?
5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methyl]-2-fluorophenol has a molecular weight of 344.39 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methyl]-2-fluorophenol is sourced from PubChem (CID 56926586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).