4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol;oxalic acid

C21H22BrF3N2O5 — CID 17387254

IUPAC4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol;oxalic acid
SMILESO=C(O)C(=O)O.Oc1ccc(Br)cc1CN1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H20BrF3N2O.C2H2O4/c20-16-5-6-18(26)15(11-16)13-25-9-7-24(8-10-25)12-14-3-1-2-4-17(14)19(21,22)23;3-1(4)2(5)6/h1-6,11,26H,7-10,12-13H2;(H,3,4)(H,5,6)
InChIKeyNUEYZZKXHHAMDZ-UHFFFAOYSA-N
MW519.31 g/mol
LogP3.65
Rot. Bonds4

About 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol;oxalic acid

4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol;oxalic acid (PubChem CID 17387254) has the molecular formula C21H22BrF3N2O5 and a molecular weight of 519.31 g/mol. Its IUPAC name is 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol;oxalic acid.

Molecular Properties

Compound Name4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol;oxalic acid
PubChem CID17387254
Molecular FormulaC21H22BrF3N2O5
Molecular Weight519.31 g/mol
Exact Mass518.07
IUPAC Name4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol;oxalic acid
SMILESO=C(O)C(=O)O.Oc1ccc(Br)cc1CN1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H20BrF3N2O.C2H2O4/c20-16-5-6-18(26)15(11-16)13-25-9-7-24(8-10-25)12-14-3-1-2-4-17(14)19(21,22)23;3-1(4)2(5)6/h1-6,11,26H,7-10,12-13H2;(H,3,4)(H,5,6)
InChIKeyNUEYZZKXHHAMDZ-UHFFFAOYSA-N
XLogP3.65
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.31
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
The IUPAC name of 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol;oxalic acid (CID 17387254) is 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol;oxalic acid.
What is the SMILES notation for 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
The canonical SMILES for 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol;oxalic acid is O=C(O)C(=O)O.Oc1ccc(Br)cc1CN1CCN(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
The InChIKey is NUEYZZKXHHAMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF3N2O.C2H2O4/c20-16-5-6-18(26)15(11-16)13-25-9-7-24(8-10-25)12-14-3-1-2-4-17(14)19(21,22)23;3-1(4)2(5)6/h1-6,11,26H,7-10,12-13H2;(H,3,4)(H,5,6).
What are the key properties of 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol;oxalic acid has a molecular weight of 519.31 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol;oxalic acid is sourced from PubChem (CID 17387254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).