4-tert-butyl-2-[[2-(diethylamino)ethylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol

C23H32F3N3O — CID 86718596

IUPAC4-tert-butyl-2-[[2-(diethylamino)ethylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCCN(CC)CCNCc1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O
InChIInChI=1S/C23H32F3N3O/c1-6-29(7-2)11-10-27-14-17-12-18(22(3,4)5)13-19(21(17)30)16-8-9-20(28-15-16)23(24,25)26/h8-9,12-13,15,27,30H,6-7,10-11,14H2,1-5H3
InChIKeyMBQYSRAHJFWXMO-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.20
Rot. Bonds8

About 4-tert-butyl-2-[[2-(diethylamino)ethylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol

4-tert-butyl-2-[[2-(diethylamino)ethylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol (PubChem CID 86718596) has the molecular formula C23H32F3N3O and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-tert-butyl-2-[[2-(diethylamino)ethylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[2-(diethylamino)ethylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
PubChem CID86718596
Molecular FormulaC23H32F3N3O
Molecular Weight423.52 g/mol
Exact Mass423.25
IUPAC Name4-tert-butyl-2-[[2-(diethylamino)ethylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCCN(CC)CCNCc1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O
InChIInChI=1S/C23H32F3N3O/c1-6-29(7-2)11-10-27-14-17-12-18(22(3,4)5)13-19(21(17)30)16-8-9-20(28-15-16)23(24,25)26/h8-9,12-13,15,27,30H,6-7,10-11,14H2,1-5H3
InChIKeyMBQYSRAHJFWXMO-UHFFFAOYSA-N
XLogP5.20
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[2-(diethylamino)ethylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The IUPAC name of 4-tert-butyl-2-[[2-(diethylamino)ethylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol (CID 86718596) is 4-tert-butyl-2-[[2-(diethylamino)ethylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[[2-(diethylamino)ethylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[[2-(diethylamino)ethylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol is CCN(CC)CCNCc1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O.
What is the InChIKey of 4-tert-butyl-2-[[2-(diethylamino)ethylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The InChIKey is MBQYSRAHJFWXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O/c1-6-29(7-2)11-10-27-14-17-12-18(22(3,4)5)13-19(21(17)30)16-8-9-20(28-15-16)23(24,25)26/h8-9,12-13,15,27,30H,6-7,10-11,14H2,1-5H3.
What are the key properties of 4-tert-butyl-2-[[2-(diethylamino)ethylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
4-tert-butyl-2-[[2-(diethylamino)ethylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol has a molecular weight of 423.52 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[2-(diethylamino)ethylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol is sourced from PubChem (CID 86718596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).