2,4-dibromo-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol

C17H17Br2FN2O — CID 1376459

IUPAC2,4-dibromo-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol
SMILESOc1c(Br)cc(Br)cc1CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H17Br2FN2O/c18-13-9-12(17(23)14(19)10-13)11-21-5-7-22(8-6-21)16-4-2-1-3-15(16)20/h1-4,9-10,23H,5-8,11H2
InChIKeyKTMRLHXVKTZQDB-UHFFFAOYSA-N
MW444.14 g/mol
LogP4.38
Rot. Bonds3

About 2,4-dibromo-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol

2,4-dibromo-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol (PubChem CID 1376459) has the molecular formula C17H17Br2FN2O and a molecular weight of 444.14 g/mol. Its IUPAC name is 2,4-dibromo-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol
PubChem CID1376459
Molecular FormulaC17H17Br2FN2O
Molecular Weight444.14 g/mol
Exact Mass441.97
IUPAC Name2,4-dibromo-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol
SMILESOc1c(Br)cc(Br)cc1CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H17Br2FN2O/c18-13-9-12(17(23)14(19)10-13)11-21-5-7-22(8-6-21)16-4-2-1-3-15(16)20/h1-4,9-10,23H,5-8,11H2
InChIKeyKTMRLHXVKTZQDB-UHFFFAOYSA-N
XLogP4.38
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.14
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 2,4-dibromo-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol (CID 1376459) is 2,4-dibromo-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol is Oc1c(Br)cc(Br)cc1CN1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2,4-dibromo-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol?
The InChIKey is KTMRLHXVKTZQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2FN2O/c18-13-9-12(17(23)14(19)10-13)11-21-5-7-22(8-6-21)16-4-2-1-3-15(16)20/h1-4,9-10,23H,5-8,11H2.
What are the key properties of 2,4-dibromo-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol?
2,4-dibromo-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol has a molecular weight of 444.14 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 1376459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).