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

C17H17Cl2FN2O — CID 2845683

IUPAC2,4-dichloro-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H17Cl2FN2O/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
InChIKeyXYXUSYYRLLVCNI-UHFFFAOYSA-N
MW355.24 g/mol
LogP4.16
Rot. Bonds3

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

2,4-dichloro-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol (PubChem CID 2845683) has the molecular formula C17H17Cl2FN2O and a molecular weight of 355.24 g/mol. Its IUPAC name is 2,4-dichloro-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol
PubChem CID2845683
Molecular FormulaC17H17Cl2FN2O
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC Name2,4-dichloro-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H17Cl2FN2O/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
InChIKeyXYXUSYYRLLVCNI-UHFFFAOYSA-N
XLogP4.16
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 54.16
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-dichloro-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol (CID 2845683) is 2,4-dichloro-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol is Oc1c(Cl)cc(Cl)cc1CN1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2,4-dichloro-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol?
The InChIKey is XYXUSYYRLLVCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FN2O/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-dichloro-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol?
2,4-dichloro-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol has a molecular weight of 355.24 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 2845683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).