2,4,6-tributyl-3-[(tert-butylamino)methyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]phenol

C28H42F3N3O — CID 90134376

IUPAC2,4,6-tributyl-3-[(tert-butylamino)methyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]phenol
SMILESCCCCc1c(O)c(CCCC)c(-c2ccc(C(F)(F)F)nn2)c(CCCC)c1CNC(C)(C)C
InChIInChI=1S/C28H42F3N3O/c1-7-10-13-19-22(18-32-27(4,5)6)20(14-11-8-2)26(35)21(15-12-9-3)25(19)23-16-17-24(34-33-23)28(29,30)31/h16-17,32,35H,7-15,18H2,1-6H3
InChIKeyDWHCBWXMUDCRAT-UHFFFAOYSA-N
MW493.66 g/mol
LogP7.78
Rot. Bonds12

About 2,4,6-tributyl-3-[(tert-butylamino)methyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]phenol

2,4,6-tributyl-3-[(tert-butylamino)methyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]phenol (PubChem CID 90134376) has the molecular formula C28H42F3N3O and a molecular weight of 493.66 g/mol. Its IUPAC name is 2,4,6-tributyl-3-[(tert-butylamino)methyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2,4,6-tributyl-3-[(tert-butylamino)methyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]phenol
PubChem CID90134376
Molecular FormulaC28H42F3N3O
Molecular Weight493.66 g/mol
Exact Mass493.33
IUPAC Name2,4,6-tributyl-3-[(tert-butylamino)methyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]phenol
SMILESCCCCc1c(O)c(CCCC)c(-c2ccc(C(F)(F)F)nn2)c(CCCC)c1CNC(C)(C)C
InChIInChI=1S/C28H42F3N3O/c1-7-10-13-19-22(18-32-27(4,5)6)20(14-11-8-2)26(35)21(15-12-9-3)25(19)23-16-17-24(34-33-23)28(29,30)31/h16-17,32,35H,7-15,18H2,1-6H3
InChIKeyDWHCBWXMUDCRAT-UHFFFAOYSA-N
XLogP7.78
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tributyl-3-[(tert-butylamino)methyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]phenol?
The IUPAC name of 2,4,6-tributyl-3-[(tert-butylamino)methyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]phenol (CID 90134376) is 2,4,6-tributyl-3-[(tert-butylamino)methyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]phenol.
What is the SMILES notation for 2,4,6-tributyl-3-[(tert-butylamino)methyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]phenol?
The canonical SMILES for 2,4,6-tributyl-3-[(tert-butylamino)methyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]phenol is CCCCc1c(O)c(CCCC)c(-c2ccc(C(F)(F)F)nn2)c(CCCC)c1CNC(C)(C)C.
What is the InChIKey of 2,4,6-tributyl-3-[(tert-butylamino)methyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]phenol?
The InChIKey is DWHCBWXMUDCRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F3N3O/c1-7-10-13-19-22(18-32-27(4,5)6)20(14-11-8-2)26(35)21(15-12-9-3)25(19)23-16-17-24(34-33-23)28(29,30)31/h16-17,32,35H,7-15,18H2,1-6H3.
What are the key properties of 2,4,6-tributyl-3-[(tert-butylamino)methyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]phenol?
2,4,6-tributyl-3-[(tert-butylamino)methyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]phenol has a molecular weight of 493.66 g/mol, XLogP of 7.78, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tributyl-3-[(tert-butylamino)methyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]phenol is sourced from PubChem (CID 90134376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).