4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol

C22H29F3N2O — CID 90122534

IUPAC4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCC(NC(C)(C)C)c1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O
InChIInChI=1S/C22H29F3N2O/c1-13(27-21(5,6)7)16-10-15(20(2,3)4)11-17(19(16)28)14-8-9-18(26-12-14)22(23,24)25/h8-13,27-28H,1-7H3
InChIKeyAIXPIXGCDDKUGZ-UHFFFAOYSA-N
MW394.48 g/mol
LogP6.22
Rot. Bonds3

About 4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol

4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol (PubChem CID 90122534) has the molecular formula C22H29F3N2O and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
PubChem CID90122534
Molecular FormulaC22H29F3N2O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCC(NC(C)(C)C)c1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O
InChIInChI=1S/C22H29F3N2O/c1-13(27-21(5,6)7)16-10-15(20(2,3)4)11-17(19(16)28)14-8-9-18(26-12-14)22(23,24)25/h8-13,27-28H,1-7H3
InChIKeyAIXPIXGCDDKUGZ-UHFFFAOYSA-N
XLogP6.22
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 56.22
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-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The IUPAC name of 4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol (CID 90122534) is 4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol is CC(NC(C)(C)C)c1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O.
What is the InChIKey of 4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The InChIKey is AIXPIXGCDDKUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O/c1-13(27-21(5,6)7)16-10-15(20(2,3)4)11-17(19(16)28)14-8-9-18(26-12-14)22(23,24)25/h8-13,27-28H,1-7H3.
What are the key properties of 4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol has a molecular weight of 394.48 g/mol, XLogP of 6.22, 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-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol is sourced from PubChem (CID 90122534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).