2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol

C21H27F3N2O3+2 — CID 4755696

IUPAC2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol
SMILESCOc1cc(C[NH+]2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)cc(OC)c1O
InChIInChI=1S/C21H25F3N2O3/c1-28-18-11-15(12-19(29-2)20(18)27)13-25-7-9-26(10-8-25)14-16-5-3-4-6-17(16)21(22,23)24/h3-6,11-12,27H,7-10,13-14H2,1-2H3/p+2
InChIKeyVZIUCJNLJICNFT-UHFFFAOYSA-P
MW412.45 g/mol
LogP0.91
Rot. Bonds6

About 2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol

2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol (PubChem CID 4755696) has the molecular formula C21H27F3N2O3+2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol
PubChem CID4755696
Molecular FormulaC21H27F3N2O3+2
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol
SMILESCOc1cc(C[NH+]2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)cc(OC)c1O
InChIInChI=1S/C21H25F3N2O3/c1-28-18-11-15(12-19(29-2)20(18)27)13-25-7-9-26(10-8-25)14-16-5-3-4-6-17(16)21(22,23)24/h3-6,11-12,27H,7-10,13-14H2,1-2H3/p+2
InChIKeyVZIUCJNLJICNFT-UHFFFAOYSA-P
XLogP0.91
TPSA47.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium
CID 7473375
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol
CID 6940243
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol
CID 6961942
4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol
CID 7028467
1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6974802
2,6-dimethoxy-4-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol
CID 4743097
(2,3-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4752439
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
CID 6944123
2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol
CID 9317037
1-[(4-chlorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6941527
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7405993

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol?
The IUPAC name of 2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol (CID 4755696) is 2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol.
What is the SMILES notation for 2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol?
The canonical SMILES for 2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol is COc1cc(C[NH+]2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)cc(OC)c1O.
What is the InChIKey of 2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol?
The InChIKey is VZIUCJNLJICNFT-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H25F3N2O3/c1-28-18-11-15(12-19(29-2)20(18)27)13-25-7-9-26(10-8-25)14-16-5-3-4-6-17(16)21(22,23)24/h3-6,11-12,27H,7-10,13-14H2,1-2H3/p+2.
What are the key properties of 2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol?
2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol has a molecular weight of 412.45 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol is sourced from PubChem (CID 4755696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).