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

C21H27F3N2O — CID 71816504

IUPAC4-tert-butyl-2-[(tert-butylamino)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCC(C)(C)NCc1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O
InChIInChI=1S/C21H27F3N2O/c1-19(2,3)15-9-14(12-26-20(4,5)6)18(27)16(10-15)13-7-8-17(25-11-13)21(22,23)24/h7-11,26-27H,12H2,1-6H3
InChIKeyWZBYSJRGHRSXIY-UHFFFAOYSA-N
MW380.45 g/mol
LogP5.66
Rot. Bonds3

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

4-tert-butyl-2-[(tert-butylamino)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol (PubChem CID 71816504) has the molecular formula C21H27F3N2O and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[(tert-butylamino)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
PubChem CID71816504
Molecular FormulaC21H27F3N2O
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name4-tert-butyl-2-[(tert-butylamino)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCC(C)(C)NCc1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O
InChIInChI=1S/C21H27F3N2O/c1-19(2,3)15-9-14(12-26-20(4,5)6)18(27)16(10-15)13-7-8-17(25-11-13)21(22,23)24/h7-11,26-27H,12H2,1-6H3
InChIKeyWZBYSJRGHRSXIY-UHFFFAOYSA-N
XLogP5.66
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.66
H-Bond Donors ≤ 52
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-[(tert-butylamino)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The IUPAC name of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol (CID 71816504) is 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol is CC(C)(C)NCc1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O.
What is the InChIKey of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The InChIKey is WZBYSJRGHRSXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O/c1-19(2,3)15-9-14(12-26-20(4,5)6)18(27)16(10-15)13-7-8-17(25-11-13)21(22,23)24/h7-11,26-27H,12H2,1-6H3.
What are the key properties of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
4-tert-butyl-2-[(tert-butylamino)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol has a molecular weight of 380.45 g/mol, XLogP of 5.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol is sourced from PubChem (CID 71816504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).