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

C23H21F6N3O — CID 90122616

IUPAC2-[(tert-butylamino)methyl]-4,6-bis[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCC(C)(C)NCc1cc(-c2ccc(C(F)(F)F)nc2)cc(-c2ccc(C(F)(F)F)nc2)c1O
InChIInChI=1S/C23H21F6N3O/c1-21(2,3)32-12-16-8-15(13-4-6-18(30-10-13)22(24,25)26)9-17(20(16)33)14-5-7-19(31-11-14)23(27,28)29/h4-11,32-33H,12H2,1-3H3
InChIKeyGKPVOYUMWLXBMD-UHFFFAOYSA-N
MW469.43 g/mol
LogP6.44
Rot. Bonds4

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

2-[(tert-butylamino)methyl]-4,6-bis[6-(trifluoromethyl)-3-pyridinyl]phenol (PubChem CID 90122616) has the molecular formula C23H21F6N3O and a molecular weight of 469.43 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-4,6-bis[6-(trifluoromethyl)-3-pyridinyl]phenol.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-4,6-bis[6-(trifluoromethyl)-3-pyridinyl]phenol
PubChem CID90122616
Molecular FormulaC23H21F6N3O
Molecular Weight469.43 g/mol
Exact Mass469.16
IUPAC Name2-[(tert-butylamino)methyl]-4,6-bis[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCC(C)(C)NCc1cc(-c2ccc(C(F)(F)F)nc2)cc(-c2ccc(C(F)(F)F)nc2)c1O
InChIInChI=1S/C23H21F6N3O/c1-21(2,3)32-12-16-8-15(13-4-6-18(30-10-13)22(24,25)26)9-17(20(16)33)14-5-7-19(31-11-14)23(27,28)29/h4-11,32-33H,12H2,1-3H3
InChIKeyGKPVOYUMWLXBMD-UHFFFAOYSA-N
XLogP6.44
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.43
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(tert-butylamino)methyl]-4,6-bis[6-(trifluoromethyl)-3-pyridinyl]phenol?
The IUPAC name of 2-[(tert-butylamino)methyl]-4,6-bis[6-(trifluoromethyl)-3-pyridinyl]phenol (CID 90122616) is 2-[(tert-butylamino)methyl]-4,6-bis[6-(trifluoromethyl)-3-pyridinyl]phenol.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-4,6-bis[6-(trifluoromethyl)-3-pyridinyl]phenol?
The canonical SMILES for 2-[(tert-butylamino)methyl]-4,6-bis[6-(trifluoromethyl)-3-pyridinyl]phenol is CC(C)(C)NCc1cc(-c2ccc(C(F)(F)F)nc2)cc(-c2ccc(C(F)(F)F)nc2)c1O.
What is the InChIKey of 2-[(tert-butylamino)methyl]-4,6-bis[6-(trifluoromethyl)-3-pyridinyl]phenol?
The InChIKey is GKPVOYUMWLXBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N3O/c1-21(2,3)32-12-16-8-15(13-4-6-18(30-10-13)22(24,25)26)9-17(20(16)33)14-5-7-19(31-11-14)23(27,28)29/h4-11,32-33H,12H2,1-3H3.
What are the key properties of 2-[(tert-butylamino)methyl]-4,6-bis[6-(trifluoromethyl)-3-pyridinyl]phenol?
2-[(tert-butylamino)methyl]-4,6-bis[6-(trifluoromethyl)-3-pyridinyl]phenol has a molecular weight of 469.43 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-4,6-bis[6-(trifluoromethyl)-3-pyridinyl]phenol is sourced from PubChem (CID 90122616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).