4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride

C23H29ClF3NO2 — CID 90123075

IUPAC4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride
SMILESCC(C)(C)c1cc(CN2CCCCC2)c(O)c(-c2ccc(OC(F)(F)F)cc2)c1.Cl
InChIInChI=1S/C23H28F3NO2.ClH/c1-22(2,3)18-13-17(15-27-11-5-4-6-12-27)21(28)20(14-18)16-7-9-19(10-8-16)29-23(24,25)26;/h7-10,13-14,28H,4-6,11-12,15H2,1-3H3;1H
InChIKeyFKQBYMCMYFJTOC-UHFFFAOYSA-N
MW443.94 g/mol
LogP6.66
Rot. Bonds4

About 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride

4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride (PubChem CID 90123075) has the molecular formula C23H29ClF3NO2 and a molecular weight of 443.94 g/mol. Its IUPAC name is 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride
PubChem CID90123075
Molecular FormulaC23H29ClF3NO2
Molecular Weight443.94 g/mol
Exact Mass443.18
IUPAC Name4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride
SMILESCC(C)(C)c1cc(CN2CCCCC2)c(O)c(-c2ccc(OC(F)(F)F)cc2)c1.Cl
InChIInChI=1S/C23H28F3NO2.ClH/c1-22(2,3)18-13-17(15-27-11-5-4-6-12-27)21(28)20(14-18)16-7-9-19(10-8-16)29-23(24,25)26;/h7-10,13-14,28H,4-6,11-12,15H2,1-3H3;1H
InChIKeyFKQBYMCMYFJTOC-UHFFFAOYSA-N
XLogP6.66
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.94
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride?
The IUPAC name of 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride (CID 90123075) is 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride.
What is the SMILES notation for 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride?
The canonical SMILES for 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride is CC(C)(C)c1cc(CN2CCCCC2)c(O)c(-c2ccc(OC(F)(F)F)cc2)c1.Cl.
What is the InChIKey of 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride?
The InChIKey is FKQBYMCMYFJTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO2.ClH/c1-22(2,3)18-13-17(15-27-11-5-4-6-12-27)21(28)20(14-18)16-7-9-19(10-8-16)29-23(24,25)26;/h7-10,13-14,28H,4-6,11-12,15H2,1-3H3;1H.
What are the key properties of 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride?
4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride has a molecular weight of 443.94 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride is sourced from PubChem (CID 90123075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).