4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol

C19H22BrF3N2O+2 — CID 6982624

IUPAC4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol
SMILESOc1ccc(Br)cc1C[NH+]1CC[NH+](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/p+2
InChIKeyQQJDDMSRVPMFDK-UHFFFAOYSA-P
MW431.30 g/mol
LogP1.66
Rot. Bonds4

About 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol

4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol (PubChem CID 6982624) has the molecular formula C19H22BrF3N2O+2 and a molecular weight of 431.30 g/mol. Its IUPAC name is 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol
PubChem CID6982624
Molecular FormulaC19H22BrF3N2O+2
Molecular Weight431.30 g/mol
Exact Mass430.09
IUPAC Name4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol
SMILESOc1ccc(Br)cc1C[NH+]1CC[NH+](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/p+2
InChIKeyQQJDDMSRVPMFDK-UHFFFAOYSA-P
XLogP1.66
TPSA29.11 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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
N-[2-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(4,4-difluorocyclohexyl)acetamide
CID 137550804
4-Bromo-2-({4-[(4-ethylphenyl)methyl]piperazin-1-YL}methyl)phenol
CID 1371695
2-[(4-Benzyl-1-piperazinyl)methyl]-4,6-dibromophenol
CID 1376462
Cambridge id 5429996
CID 1376500
4-Bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17387254
4-Bromo-2-{[4-(3-fluorobenzyl)piperazin-1-yl]methyl}phenol
CID 1370534
2-[[4-(5-Bicyclo[2.2.1]hept-2-enylmethyl)piperazin-1-yl]methyl]-4-bromophenol
CID 2887025
4-Bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)
CID 46840062
4-Bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol
CID 1371216
2-[(Benzylamino)methyl]-4-bromophenol
CID 973053
4-Bromo-2-({4-[(4-fluorophenyl)methyl]piperazin-1-YL}methyl)phenol
CID 1371080

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol (CID 6982624) is 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol is Oc1ccc(Br)cc1C[NH+]1CC[NH+](Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol?
The InChIKey is QQJDDMSRVPMFDK-UHFFFAOYSA-P. 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/p+2.
What are the key properties of 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol?
4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol has a molecular weight of 431.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol is sourced from PubChem (CID 6982624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).