6-[[5-bromo-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile

C17H16BrF3N4O2 — CID 22622494

IUPAC6-[[5-bromo-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile
SMILESCCN(Cc1cc(Br)ccc1OCC(O)C(F)(F)F)c1ccc(C#N)nn1
InChIInChI=1S/C17H16BrF3N4O2/c1-2-25(16-6-4-13(8-22)23-24-16)9-11-7-12(18)3-5-14(11)27-10-15(26)17(19,20)21/h3-7,15,26H,2,9-10H2,1H3
InChIKeyKBKGPBGSMMZRBX-UHFFFAOYSA-N
MW445.24 g/mol
LogP3.44
Rot. Bonds7

About 6-[[5-bromo-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile

6-[[5-bromo-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile (PubChem CID 22622494) has the molecular formula C17H16BrF3N4O2 and a molecular weight of 445.24 g/mol. Its IUPAC name is 6-[[5-bromo-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[[5-bromo-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile
PubChem CID22622494
Molecular FormulaC17H16BrF3N4O2
Molecular Weight445.24 g/mol
Exact Mass444.04
IUPAC Name6-[[5-bromo-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile
SMILESCCN(Cc1cc(Br)ccc1OCC(O)C(F)(F)F)c1ccc(C#N)nn1
InChIInChI=1S/C17H16BrF3N4O2/c1-2-25(16-6-4-13(8-22)23-24-16)9-11-7-12(18)3-5-14(11)27-10-15(26)17(19,20)21/h3-7,15,26H,2,9-10H2,1H3
InChIKeyKBKGPBGSMMZRBX-UHFFFAOYSA-N
XLogP3.44
TPSA82.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.24
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile?
The IUPAC name of 6-[[5-bromo-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile (CID 22622494) is 6-[[5-bromo-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[[5-bromo-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[[5-bromo-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile is CCN(Cc1cc(Br)ccc1OCC(O)C(F)(F)F)c1ccc(C#N)nn1.
What is the InChIKey of 6-[[5-bromo-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile?
The InChIKey is KBKGPBGSMMZRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3N4O2/c1-2-25(16-6-4-13(8-22)23-24-16)9-11-7-12(18)3-5-14(11)27-10-15(26)17(19,20)21/h3-7,15,26H,2,9-10H2,1H3.
What are the key properties of 6-[[5-bromo-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile?
6-[[5-bromo-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile has a molecular weight of 445.24 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl-ethylamino]pyridazine-3-carbonitrile is sourced from PubChem (CID 22622494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).