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

C17H18F3N3O2 — CID 133431836

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine
SMILESCC(C)C(Nc1ccc(C(F)(F)F)nn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18F3N3O2/c1-10(2)16(11-3-4-12-13(9-11)25-8-7-24-12)21-15-6-5-14(22-23-15)17(18,19)20/h3-6,9-10,16H,7-8H2,1-2H3,(H,21,23)
InChIKeyZMBYAGXSCRPRSU-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.08
Rot. Bonds4

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

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine (PubChem CID 133431836) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine
PubChem CID133431836
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine
SMILESCC(C)C(Nc1ccc(C(F)(F)F)nn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18F3N3O2/c1-10(2)16(11-3-4-12-13(9-11)25-8-7-24-12)21-15-6-5-14(22-23-15)17(18,19)20/h3-6,9-10,16H,7-8H2,1-2H3,(H,21,23)
InChIKeyZMBYAGXSCRPRSU-UHFFFAOYSA-N
XLogP4.08
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 17492198
N-[1-(4-methoxyphenyl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine
CID 133432263
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3,5,6-tetrafluoropyridin-4-amine
CID 133370716
methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridine-3-carboxylate
CID 133431834
6-tert-butyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 97191737
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile
CID 60605223
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
N-(1-methylsulfanylpropan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine
CID 115875636
N-(4-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine
CID 115875638
4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one
CID 133303020
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4-dimethylphenyl)methyl]-2-methylpropan-1-amine
CID 60597635
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide
CID 9193516

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine (CID 133431836) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine is CC(C)C(Nc1ccc(C(F)(F)F)nn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine?
The InChIKey is ZMBYAGXSCRPRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-10(2)16(11-3-4-12-13(9-11)25-8-7-24-12)21-15-6-5-14(22-23-15)17(18,19)20/h3-6,9-10,16H,7-8H2,1-2H3,(H,21,23).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine has a molecular weight of 353.34 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine is sourced from PubChem (CID 133431836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).