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

C22H30ClF3N2O — CID 90122647

IUPAC4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride
SMILESCC(NC(C)(C)C)c1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O.Cl
InChIInChI=1S/C22H29F3N2O.ClH/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;1H
InChIKeyXZYIGLZXFZJPBR-UHFFFAOYSA-N
MW430.94 g/mol
LogP6.64
Rot. Bonds3

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

4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride (PubChem CID 90122647) has the molecular formula C22H30ClF3N2O and a molecular weight of 430.94 g/mol. Its IUPAC name is 4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride
PubChem CID90122647
Molecular FormulaC22H30ClF3N2O
Molecular Weight430.94 g/mol
Exact Mass430.20
IUPAC Name4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride
SMILESCC(NC(C)(C)C)c1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O.Cl
InChIInChI=1S/C22H29F3N2O.ClH/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;1H
InChIKeyXZYIGLZXFZJPBR-UHFFFAOYSA-N
XLogP6.64
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 56.64
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;hydrochloride?
The IUPAC name of 4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride (CID 90122647) is 4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride.
What is the SMILES notation for 4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride?
The canonical SMILES for 4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride is CC(NC(C)(C)C)c1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O.Cl.
What is the InChIKey of 4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride?
The InChIKey is XZYIGLZXFZJPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O.ClH/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;1H.
What are the key properties of 4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride?
4-tert-butyl-2-[1-(tert-butylamino)ethyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride has a molecular weight of 430.94 g/mol, XLogP of 6.64, 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;hydrochloride is sourced from PubChem (CID 90122647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).