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

C19H20BrF3N2O — CID 1371216

IUPAC4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol
SMILESOc1ccc(Br)cc1CN1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H20BrF3N2O/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/h1-6,11,26H,7-10,12-13H2
InChIKeyQQJDDMSRVPMFDK-UHFFFAOYSA-N
MW429.28 g/mol
LogP4.49
Rot. Bonds4

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

4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol (PubChem CID 1371216) has the molecular formula C19H20BrF3N2O and a molecular weight of 429.28 g/mol. Its IUPAC name is 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol
PubChem CID1371216
Molecular FormulaC19H20BrF3N2O
Molecular Weight429.28 g/mol
Exact Mass428.07
IUPAC Name4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol
SMILESOc1ccc(Br)cc1CN1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H20BrF3N2O/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/h1-6,11,26H,7-10,12-13H2
InChIKeyQQJDDMSRVPMFDK-UHFFFAOYSA-N
XLogP4.49
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 54.49
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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Related Compounds

4-Bromo-2-[(4-ethyl-1-piperazinyl)methyl]phenol
CID 782390
2,4-Dibromo-6-[(4-ethyl-1-piperazinyl)methyl]phenol
CID 1378307
4-Bromo-2-[(4-phenylpiperazinyl)methyl]phenol
CID 783701
4-Bromo-2-({4-[(4-ethylphenyl)methyl]piperazin-1-YL}methyl)phenol
CID 1371695
6-Bromo-1-[(4-methylpiperazin-1-yl)methyl]naphthalen-2-ol
CID 2480303
4-Bromo-2-{[4-(4-chlorobenzyl)piperazin-1-yl]methyl}phenol
CID 2887065
4-Bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17367378
2-[(4-Benzyl-1-piperazinyl)methyl]-4,6-dibromophenol
CID 1376462
4-Bromo-2-{[4-(3-chlorobenzyl)piperazin-1-yl]methyl}phenol
CID 1371678
Cambridge id 5428948
CID 1376470
Cambridge id 5429996
CID 1376500
4-Bromo-2-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 2886065

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol (CID 1371216) is 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol is 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?
The InChIKey is QQJDDMSRVPMFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF3N2O/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/h1-6,11,26H,7-10,12-13H2.
What are the key properties of 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol?
4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol has a molecular weight of 429.28 g/mol, XLogP of 4.49, 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-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 1371216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).