4-[(E)-[4-(4-fluorophenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol

C17H18FN3O2 — CID 136934966

IUPAC4-[(E)-[4-(4-fluorophenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/N2CCN(c3ccc(F)cc3)CC2)c(O)c1
InChIInChI=1S/C17H18FN3O2/c18-14-2-4-15(5-3-14)20-7-9-21(10-8-20)19-12-13-1-6-16(22)11-17(13)23/h1-6,11-12,22-23H,7-10H2/b19-12+
InChIKeyBFAABKVFIIAOOJ-XDHOZWIPSA-N
MW315.35 g/mol
LogP2.39
Rot. Bonds3

About 4-[(E)-[4-(4-fluorophenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol

4-[(E)-[4-(4-fluorophenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol (PubChem CID 136934966) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-[(E)-[4-(4-fluorophenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[4-(4-fluorophenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol
PubChem CID136934966
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name4-[(E)-[4-(4-fluorophenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/N2CCN(c3ccc(F)cc3)CC2)c(O)c1
InChIInChI=1S/C17H18FN3O2/c18-14-2-4-15(5-3-14)20-7-9-21(10-8-20)19-12-13-1-6-16(22)11-17(13)23/h1-6,11-12,22-23H,7-10H2/b19-12+
InChIKeyBFAABKVFIIAOOJ-XDHOZWIPSA-N
XLogP2.39
TPSA59.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(4-fluorophenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-[4-(4-fluorophenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol (CID 136934966) is 4-[(E)-[4-(4-fluorophenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[4-(4-fluorophenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-[4-(4-fluorophenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol is Oc1ccc(/C=N/N2CCN(c3ccc(F)cc3)CC2)c(O)c1.
What is the InChIKey of 4-[(E)-[4-(4-fluorophenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is BFAABKVFIIAOOJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H18FN3O2/c18-14-2-4-15(5-3-14)20-7-9-21(10-8-20)19-12-13-1-6-16(22)11-17(13)23/h1-6,11-12,22-23H,7-10H2/b19-12+.
What are the key properties of 4-[(E)-[4-(4-fluorophenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol?
4-[(E)-[4-(4-fluorophenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 315.35 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(4-fluorophenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 136934966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).