N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine

C18H21F3N4 — CID 133418344

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine
SMILESCC(C)(CNc1ccc(C(F)(F)F)nn1)N1CCc2ccccc2C1
InChIInChI=1S/C18H21F3N4/c1-17(2,25-10-9-13-5-3-4-6-14(13)11-25)12-22-16-8-7-15(23-24-16)18(19,20)21/h3-8H,9-12H2,1-2H3,(H,22,24)
InChIKeyZGYLKOKRYYGTLM-UHFFFAOYSA-N
MW350.39 g/mol
LogP3.74
Rot. Bonds4

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine (PubChem CID 133418344) has the molecular formula C18H21F3N4 and a molecular weight of 350.39 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine
PubChem CID133418344
Molecular FormulaC18H21F3N4
Molecular Weight350.39 g/mol
Exact Mass350.17
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine
SMILESCC(C)(CNc1ccc(C(F)(F)F)nn1)N1CCc2ccccc2C1
InChIInChI=1S/C18H21F3N4/c1-17(2,25-10-9-13-5-3-4-6-14(13)11-25)12-22-16-8-7-15(23-24-16)18(19,20)21/h3-8H,9-12H2,1-2H3,(H,22,24)
InChIKeyZGYLKOKRYYGTLM-UHFFFAOYSA-N
XLogP3.74
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine (CID 133418344) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine is CC(C)(CNc1ccc(C(F)(F)F)nn1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine?
The InChIKey is ZGYLKOKRYYGTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4/c1-17(2,25-10-9-13-5-3-4-6-14(13)11-25)12-22-16-8-7-15(23-24-16)18(19,20)21/h3-8H,9-12H2,1-2H3,(H,22,24).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine has a molecular weight of 350.39 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine is sourced from PubChem (CID 133418344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).