2,2-dimethyl-3-phenyl-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-1-ol

C17H20F3N3O — CID 133421830

IUPAC2,2-dimethyl-3-phenyl-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-1-ol
SMILESCC(C)(CO)C(CNc1ccc(C(F)(F)F)nn1)c1ccccc1
InChIInChI=1S/C17H20F3N3O/c1-16(2,11-24)13(12-6-4-3-5-7-12)10-21-15-9-8-14(22-23-15)17(18,19)20/h3-9,13,24H,10-11H2,1-2H3,(H,21,23)
InChIKeyDAAGQSQOHBBVKI-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.71
Rot. Bonds6

About 2,2-dimethyl-3-phenyl-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-1-ol

2,2-dimethyl-3-phenyl-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-1-ol (PubChem CID 133421830) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-phenyl-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-phenyl-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-1-ol
PubChem CID133421830
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name2,2-dimethyl-3-phenyl-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-1-ol
SMILESCC(C)(CO)C(CNc1ccc(C(F)(F)F)nn1)c1ccccc1
InChIInChI=1S/C17H20F3N3O/c1-16(2,11-24)13(12-6-4-3-5-7-12)10-21-15-9-8-14(22-23-15)17(18,19)20/h3-9,13,24H,10-11H2,1-2H3,(H,21,23)
InChIKeyDAAGQSQOHBBVKI-UHFFFAOYSA-N
XLogP3.71
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-phenyl-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-1-ol?
The IUPAC name of 2,2-dimethyl-3-phenyl-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-1-ol (CID 133421830) is 2,2-dimethyl-3-phenyl-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-phenyl-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-phenyl-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-1-ol is CC(C)(CO)C(CNc1ccc(C(F)(F)F)nn1)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-3-phenyl-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-1-ol?
The InChIKey is DAAGQSQOHBBVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-16(2,11-24)13(12-6-4-3-5-7-12)10-21-15-9-8-14(22-23-15)17(18,19)20/h3-9,13,24H,10-11H2,1-2H3,(H,21,23).
What are the key properties of 2,2-dimethyl-3-phenyl-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-1-ol?
2,2-dimethyl-3-phenyl-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-1-ol has a molecular weight of 339.36 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-phenyl-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-1-ol is sourced from PubChem (CID 133421830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).