2,4-dibromo-6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol

C18H17Br2F3N2O — CID 1070279

IUPAC2,4-dibromo-6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol
SMILESOc1c(Br)cc(Br)cc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H17Br2F3N2O/c19-14-8-12(17(26)16(20)10-14)11-24-4-6-25(7-5-24)15-3-1-2-13(9-15)18(21,22)23/h1-3,8-10,26H,4-7,11H2
InChIKeyIGDCEVCDMDVNJR-UHFFFAOYSA-N
MW494.15 g/mol
LogP5.26
Rot. Bonds3

About 2,4-dibromo-6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol

2,4-dibromo-6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol (PubChem CID 1070279) has the molecular formula C18H17Br2F3N2O and a molecular weight of 494.15 g/mol. Its IUPAC name is 2,4-dibromo-6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol
PubChem CID1070279
Molecular FormulaC18H17Br2F3N2O
Molecular Weight494.15 g/mol
Exact Mass491.97
IUPAC Name2,4-dibromo-6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol
SMILESOc1c(Br)cc(Br)cc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H17Br2F3N2O/c19-14-8-12(17(26)16(20)10-14)11-24-4-6-25(7-5-24)15-3-1-2-13(9-15)18(21,22)23/h1-3,8-10,26H,4-7,11H2
InChIKeyIGDCEVCDMDVNJR-UHFFFAOYSA-N
XLogP5.26
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.15
LogP ≤ 55.26
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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 2,4-dibromo-6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol (CID 1070279) is 2,4-dibromo-6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol is Oc1c(Br)cc(Br)cc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2,4-dibromo-6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol?
The InChIKey is IGDCEVCDMDVNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2F3N2O/c19-14-8-12(17(26)16(20)10-14)11-24-4-6-25(7-5-24)15-3-1-2-13(9-15)18(21,22)23/h1-3,8-10,26H,4-7,11H2.
What are the key properties of 2,4-dibromo-6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol?
2,4-dibromo-6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol has a molecular weight of 494.15 g/mol, XLogP of 5.26, 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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 1070279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).