4-bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol

C18H20BrFN2O — CID 1370534

IUPAC4-bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESOc1ccc(Br)cc1CN1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H20BrFN2O/c19-16-4-5-18(23)15(11-16)13-22-8-6-21(7-9-22)12-14-2-1-3-17(20)10-14/h1-5,10-11,23H,6-9,12-13H2
InChIKeyJSCXCNHLTGVPCN-UHFFFAOYSA-N
MW379.27 g/mol
LogP3.61
Rot. Bonds4

About 4-bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol

4-bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol (PubChem CID 1370534) has the molecular formula C18H20BrFN2O and a molecular weight of 379.27 g/mol. Its IUPAC name is 4-bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol
PubChem CID1370534
Molecular FormulaC18H20BrFN2O
Molecular Weight379.27 g/mol
Exact Mass378.07
IUPAC Name4-bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol
SMILESOc1ccc(Br)cc1CN1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H20BrFN2O/c19-16-4-5-18(23)15(11-16)13-22-8-6-21(7-9-22)12-14-2-1-3-17(20)10-14/h1-5,10-11,23H,6-9,12-13H2
InChIKeyJSCXCNHLTGVPCN-UHFFFAOYSA-N
XLogP3.61
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 53.61
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 4-bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol (CID 1370534) is 4-bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol is Oc1ccc(Br)cc1CN1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 4-bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol?
The InChIKey is JSCXCNHLTGVPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O/c19-16-4-5-18(23)15(11-16)13-22-8-6-21(7-9-22)12-14-2-1-3-17(20)10-14/h1-5,10-11,23H,6-9,12-13H2.
What are the key properties of 4-bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol?
4-bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol has a molecular weight of 379.27 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 1370534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).