2,6-ditert-butyl-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenol

C26H35FNO+ — CID 7047070

IUPAC2,6-ditert-butyl-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenol
SMILESCC(C)(C)c1cc(C[NH+]2CC=C(c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H34FNO/c1-25(2,3)22-15-18(16-23(24(22)29)26(4,5)6)17-28-13-11-20(12-14-28)19-7-9-21(27)10-8-19/h7-11,15-16,29H,12-14,17H2,1-6H3/p+1
InChIKeyYAGUEYUFTYXHLF-UHFFFAOYSA-O
MW396.57 g/mol
LogP5.00
Rot. Bonds3

About 2,6-ditert-butyl-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenol

2,6-ditert-butyl-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenol (PubChem CID 7047070) has the molecular formula C26H35FNO+ and a molecular weight of 396.57 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenol
PubChem CID7047070
Molecular FormulaC26H35FNO+
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name2,6-ditert-butyl-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenol
SMILESCC(C)(C)c1cc(C[NH+]2CC=C(c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H34FNO/c1-25(2,3)22-15-18(16-23(24(22)29)26(4,5)6)17-28-13-11-20(12-14-28)19-7-9-21(27)10-8-19/h7-11,15-16,29H,12-14,17H2,1-6H3/p+1
InChIKeyYAGUEYUFTYXHLF-UHFFFAOYSA-O
XLogP5.00
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenol (CID 7047070) is 2,6-ditert-butyl-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenol is CC(C)(C)c1cc(C[NH+]2CC=C(c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenol?
The InChIKey is YAGUEYUFTYXHLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H34FNO/c1-25(2,3)22-15-18(16-23(24(22)29)26(4,5)6)17-28-13-11-20(12-14-28)19-7-9-21(27)10-8-19/h7-11,15-16,29H,12-14,17H2,1-6H3/p+1.
What are the key properties of 2,6-ditert-butyl-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenol?
2,6-ditert-butyl-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenol has a molecular weight of 396.57 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]phenol is sourced from PubChem (CID 7047070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).