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

C15H15BrF3N3O — CID 133420290

IUPAC2-(4-bromophenyl)-1-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-2-ol
SMILESCCC(O)(CNc1ccc(C(F)(F)F)nn1)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrF3N3O/c1-2-14(23,10-3-5-11(16)6-4-10)9-20-13-8-7-12(21-22-13)15(17,18)19/h3-8,23H,2,9H2,1H3,(H,20,22)
InChIKeyJRYAUOXFEFCRBO-UHFFFAOYSA-N
MW390.20 g/mol
LogP3.97
Rot. Bonds5

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

2-(4-bromophenyl)-1-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-2-ol (PubChem CID 133420290) has the molecular formula C15H15BrF3N3O and a molecular weight of 390.20 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-2-ol.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-2-ol
PubChem CID133420290
Molecular FormulaC15H15BrF3N3O
Molecular Weight390.20 g/mol
Exact Mass389.04
IUPAC Name2-(4-bromophenyl)-1-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-2-ol
SMILESCCC(O)(CNc1ccc(C(F)(F)F)nn1)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrF3N3O/c1-2-14(23,10-3-5-11(16)6-4-10)9-20-13-8-7-12(21-22-13)15(17,18)19/h3-8,23H,2,9H2,1H3,(H,20,22)
InChIKeyJRYAUOXFEFCRBO-UHFFFAOYSA-N
XLogP3.97
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-2-ol?
The IUPAC name of 2-(4-bromophenyl)-1-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-2-ol (CID 133420290) is 2-(4-bromophenyl)-1-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-2-ol.
What is the SMILES notation for 2-(4-bromophenyl)-1-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-2-ol?
The canonical SMILES for 2-(4-bromophenyl)-1-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-2-ol is CCC(O)(CNc1ccc(C(F)(F)F)nn1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-2-ol?
The InChIKey is JRYAUOXFEFCRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3N3O/c1-2-14(23,10-3-5-11(16)6-4-10)9-20-13-8-7-12(21-22-13)15(17,18)19/h3-8,23H,2,9H2,1H3,(H,20,22).
What are the key properties of 2-(4-bromophenyl)-1-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-2-ol?
2-(4-bromophenyl)-1-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-2-ol has a molecular weight of 390.20 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-2-ol is sourced from PubChem (CID 133420290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).