2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol

C25H36FN2O+ — CID 7047458

IUPAC2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol
SMILESCC(C)(C)c1cc(C[NH+]2CCN(c3ccccc3F)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H35FN2O/c1-24(2,3)19-15-18(16-20(23(19)29)25(4,5)6)17-27-11-13-28(14-12-27)22-10-8-7-9-21(22)26/h7-10,15-16,29H,11-14,17H2,1-6H3/p+1
InChIKeyHJNPRHAFFABGEM-UHFFFAOYSA-O
MW399.57 g/mol
LogP4.03
Rot. Bonds3

About 2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol

2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol (PubChem CID 7047458) has the molecular formula C25H36FN2O+ and a molecular weight of 399.57 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol
PubChem CID7047458
Molecular FormulaC25H36FN2O+
Molecular Weight399.57 g/mol
Exact Mass399.28
IUPAC Name2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol
SMILESCC(C)(C)c1cc(C[NH+]2CCN(c3ccccc3F)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H35FN2O/c1-24(2,3)19-15-18(16-20(23(19)29)25(4,5)6)17-27-11-13-28(14-12-27)22-10-8-7-9-21(22)26/h7-10,15-16,29H,11-14,17H2,1-6H3/p+1
InChIKeyHJNPRHAFFABGEM-UHFFFAOYSA-O
XLogP4.03
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol with MolForge

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Related Compounds

2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 2244823
1-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 2173520
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 7013726
1-(2-fluorophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7047568
1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6983375
(2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6959952
3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
CID 42229870
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
CID 42185100
1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6939728
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]naphthalen-1-ol
CID 2475720
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol (CID 7047458) is 2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol is CC(C)(C)c1cc(C[NH+]2CCN(c3ccccc3F)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol?
The InChIKey is HJNPRHAFFABGEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H35FN2O/c1-24(2,3)19-15-18(16-20(23(19)29)25(4,5)6)17-27-11-13-28(14-12-27)22-10-8-7-9-21(22)26/h7-10,15-16,29H,11-14,17H2,1-6H3/p+1.
What are the key properties of 2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol?
2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol has a molecular weight of 399.57 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol is sourced from PubChem (CID 7047458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).