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

C23H23F3N2O — CID 90122829

IUPAC2-[(tert-butylamino)methyl]-6-phenyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCC(C)(C)NCc1cc(-c2ccc(C(F)(F)F)nc2)cc(-c2ccccc2)c1O
InChIInChI=1S/C23H23F3N2O/c1-22(2,3)28-14-18-11-17(16-9-10-20(27-13-16)23(24,25)26)12-19(21(18)29)15-7-5-4-6-8-15/h4-13,28-29H,14H2,1-3H3
InChIKeyHUDYLFSGDQKOHD-UHFFFAOYSA-N
MW400.44 g/mol
LogP6.03
Rot. Bonds4

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

2-[(tert-butylamino)methyl]-6-phenyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenol (PubChem CID 90122829) has the molecular formula C23H23F3N2O and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-6-phenyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenol.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-6-phenyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenol
PubChem CID90122829
Molecular FormulaC23H23F3N2O
Molecular Weight400.44 g/mol
Exact Mass400.18
IUPAC Name2-[(tert-butylamino)methyl]-6-phenyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCC(C)(C)NCc1cc(-c2ccc(C(F)(F)F)nc2)cc(-c2ccccc2)c1O
InChIInChI=1S/C23H23F3N2O/c1-22(2,3)28-14-18-11-17(16-9-10-20(27-13-16)23(24,25)26)12-19(21(18)29)15-7-5-4-6-8-15/h4-13,28-29H,14H2,1-3H3
InChIKeyHUDYLFSGDQKOHD-UHFFFAOYSA-N
XLogP6.03
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(tert-butylamino)methyl]-6-phenyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylamino)methyl]-6-phenyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The IUPAC name of 2-[(tert-butylamino)methyl]-6-phenyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenol (CID 90122829) is 2-[(tert-butylamino)methyl]-6-phenyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenol.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-6-phenyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The canonical SMILES for 2-[(tert-butylamino)methyl]-6-phenyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenol is CC(C)(C)NCc1cc(-c2ccc(C(F)(F)F)nc2)cc(-c2ccccc2)c1O.
What is the InChIKey of 2-[(tert-butylamino)methyl]-6-phenyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The InChIKey is HUDYLFSGDQKOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O/c1-22(2,3)28-14-18-11-17(16-9-10-20(27-13-16)23(24,25)26)12-19(21(18)29)15-7-5-4-6-8-15/h4-13,28-29H,14H2,1-3H3.
What are the key properties of 2-[(tert-butylamino)methyl]-6-phenyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenol?
2-[(tert-butylamino)methyl]-6-phenyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenol has a molecular weight of 400.44 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-6-phenyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenol is sourced from PubChem (CID 90122829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).