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

C21H27F3N2O — CID 136601811

IUPAC4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-(trifluoromethyl)-2-pyridinyl]phenol
SMILESCC(C)(C)NCc1cc(C(C)(C)C)cc(-c2cc(C(F)(F)F)ccn2)c1O
InChIInChI=1S/C21H27F3N2O/c1-19(2,3)15-9-13(12-26-20(4,5)6)18(27)16(10-15)17-11-14(7-8-25-17)21(22,23)24/h7-11,26-27H,12H2,1-6H3
InChIKeyMHDDXVGOBQUTJN-UHFFFAOYSA-N
MW380.45 g/mol
LogP5.66
Rot. Bonds3

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

4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-(trifluoromethyl)-2-pyridinyl]phenol (PubChem CID 136601811) 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-[4-(trifluoromethyl)-2-pyridinyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-(trifluoromethyl)-2-pyridinyl]phenol
PubChem CID136601811
Molecular FormulaC21H27F3N2O
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-(trifluoromethyl)-2-pyridinyl]phenol
SMILESCC(C)(C)NCc1cc(C(C)(C)C)cc(-c2cc(C(F)(F)F)ccn2)c1O
InChIInChI=1S/C21H27F3N2O/c1-19(2,3)15-9-13(12-26-20(4,5)6)18(27)16(10-15)17-11-14(7-8-25-17)21(22,23)24/h7-11,26-27H,12H2,1-6H3
InChIKeyMHDDXVGOBQUTJN-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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Related Compounds

4-tert-butyl-2-[(tert-butylamino)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
CID 71816504
4-tert-butyl-2-[(tert-butylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 136601807
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;methane
CID 159591465
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-chloro-3-pyridinyl)phenol;hydrochloride
CID 86718568
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-chloro-4-methylphenyl)phenol
CID 90141460
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride
CID 86718734
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2,5-dimethylpyrazol-3-yl)phenol
CID 136504110
2-(4-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine
CID 164673721
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide
CID 162622394
2-(2-fluorophenyl)-4-(trifluoromethyl)pyridine
CID 175224381
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(5-fluoro-6-methyl-3-pyridinyl)phenol;4-tert-butyl-2-[(tert-butylamino)methyl]-6-(5-methylpyrazin-2-yl)phenol;4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-methylpyrimidin-5-yl)phenol;4-tert-butyl-2-[(tert-butylamino)methyl]-6-[3-(trifluoromethyl)-2-pyridinyl]phenol;4-tert-butyl-2-[(tert-butylamino)methyl]-6-[3-(trifluoromethyl)-4-pyridinyl]phenol
CID 158508975
N-[(5-tert-butyl-2-methylphenyl)methyl]-2-methylpropan-2-amine
CID 82129150

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-(trifluoromethyl)-2-pyridinyl]phenol?
The IUPAC name of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-(trifluoromethyl)-2-pyridinyl]phenol (CID 136601811) is 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-(trifluoromethyl)-2-pyridinyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-(trifluoromethyl)-2-pyridinyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-(trifluoromethyl)-2-pyridinyl]phenol is CC(C)(C)NCc1cc(C(C)(C)C)cc(-c2cc(C(F)(F)F)ccn2)c1O.
What is the InChIKey of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-(trifluoromethyl)-2-pyridinyl]phenol?
The InChIKey is MHDDXVGOBQUTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O/c1-19(2,3)15-9-13(12-26-20(4,5)6)18(27)16(10-15)17-11-14(7-8-25-17)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-[4-(trifluoromethyl)-2-pyridinyl]phenol?
4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-(trifluoromethyl)-2-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-[4-(trifluoromethyl)-2-pyridinyl]phenol is sourced from PubChem (CID 136601811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).