2,4-ditert-butyl-6-[(4-fluorophenyl)-piperidin-1-ylmethyl]phenol

C26H36FNO — CID 22648340

IUPAC2,4-ditert-butyl-6-[(4-fluorophenyl)-piperidin-1-ylmethyl]phenol
SMILESCC(C)(C)c1cc(C(c2ccc(F)cc2)N2CCCCC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H36FNO/c1-25(2,3)19-16-21(24(29)22(17-19)26(4,5)6)23(28-14-8-7-9-15-28)18-10-12-20(27)13-11-18/h10-13,16-17,23,29H,7-9,14-15H2,1-6H3
InChIKeyGEPAATJPIZVGGE-UHFFFAOYSA-N
MW397.58 g/mol
LogP6.70
Rot. Bonds3

About 2,4-ditert-butyl-6-[(4-fluorophenyl)-piperidin-1-ylmethyl]phenol

2,4-ditert-butyl-6-[(4-fluorophenyl)-piperidin-1-ylmethyl]phenol (PubChem CID 22648340) has the molecular formula C26H36FNO and a molecular weight of 397.58 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[(4-fluorophenyl)-piperidin-1-ylmethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[(4-fluorophenyl)-piperidin-1-ylmethyl]phenol
PubChem CID22648340
Molecular FormulaC26H36FNO
Molecular Weight397.58 g/mol
Exact Mass397.28
IUPAC Name2,4-ditert-butyl-6-[(4-fluorophenyl)-piperidin-1-ylmethyl]phenol
SMILESCC(C)(C)c1cc(C(c2ccc(F)cc2)N2CCCCC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H36FNO/c1-25(2,3)19-16-21(24(29)22(17-19)26(4,5)6)23(28-14-8-7-9-15-28)18-10-12-20(27)13-11-18/h10-13,16-17,23,29H,7-9,14-15H2,1-6H3
InChIKeyGEPAATJPIZVGGE-UHFFFAOYSA-N
XLogP6.70
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[(4-fluorophenyl)-piperidin-1-ylmethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[(4-fluorophenyl)-piperidin-1-ylmethyl]phenol (CID 22648340) is 2,4-ditert-butyl-6-[(4-fluorophenyl)-piperidin-1-ylmethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[(4-fluorophenyl)-piperidin-1-ylmethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[(4-fluorophenyl)-piperidin-1-ylmethyl]phenol is CC(C)(C)c1cc(C(c2ccc(F)cc2)N2CCCCC2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[(4-fluorophenyl)-piperidin-1-ylmethyl]phenol?
The InChIKey is GEPAATJPIZVGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FNO/c1-25(2,3)19-16-21(24(29)22(17-19)26(4,5)6)23(28-14-8-7-9-15-28)18-10-12-20(27)13-11-18/h10-13,16-17,23,29H,7-9,14-15H2,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-[(4-fluorophenyl)-piperidin-1-ylmethyl]phenol?
2,4-ditert-butyl-6-[(4-fluorophenyl)-piperidin-1-ylmethyl]phenol has a molecular weight of 397.58 g/mol, XLogP of 6.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[(4-fluorophenyl)-piperidin-1-ylmethyl]phenol is sourced from PubChem (CID 22648340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).