acetaldehyde;N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine

C18H21F3N4O — CID 153358162

IUPACacetaldehyde;N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine
SMILESC=C1NN=CC(N2Cc3ccccc3C2CNC)=C1C(F)(F)F.CC=O
InChIInChI=1S/C16H17F3N4.C2H4O/c1-10-15(16(17,18)19)14(8-21-22-10)23-9-11-5-3-4-6-12(11)13(23)7-20-2;1-2-3/h3-6,8,13,20,22H,1,7,9H2,2H3;2H,1H3
InChIKeyVBAVEJSRFLVAMZ-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.89
Rot. Bonds3

About acetaldehyde;N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine

acetaldehyde;N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 153358162) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is acetaldehyde;N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Nameacetaldehyde;N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID153358162
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Nameacetaldehyde;N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine
SMILESC=C1NN=CC(N2Cc3ccccc3C2CNC)=C1C(F)(F)F.CC=O
InChIInChI=1S/C16H17F3N4.C2H4O/c1-10-15(16(17,18)19)14(8-21-22-10)23-9-11-5-3-4-6-12(11)13(23)7-20-2;1-2-3/h3-6,8,13,20,22H,1,7,9H2,2H3;2H,1H3
InChIKeyVBAVEJSRFLVAMZ-UHFFFAOYSA-N
XLogP2.89
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2,2-difluoroethyl)-5-methyl-3a,7a-dihydroindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide
CID 123541722
N-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]acetamide
CID 146218483
4-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218701
N-methyl-N-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]acetamide
CID 146219689
4-(1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;ethane;N-methylethanamine
CID 153358214
N-[[2-[6-hydroxy-5-(trifluoromethyl)-1,6-dihydropyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]-N-methylacetamide
CID 170220582
4-[1-(propylaminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170222100
N-methyl-N-[[2-[6-oxo-3-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methyl]acetamide
CID 178595915
N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine
CID 153358163
N-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-1-yl]methyl]acetamide
CID 159831027
4-[1-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one
CID 162128957

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of acetaldehyde;N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine (CID 153358162) is acetaldehyde;N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for acetaldehyde;N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for acetaldehyde;N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine is C=C1NN=CC(N2Cc3ccccc3C2CNC)=C1C(F)(F)F.CC=O.
What is the InChIKey of acetaldehyde;N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is VBAVEJSRFLVAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4.C2H4O/c1-10-15(16(17,18)19)14(8-21-22-10)23-9-11-5-3-4-6-12(11)13(23)7-20-2;1-2-3/h3-6,8,13,20,22H,1,7,9H2,2H3;2H,1H3.
What are the key properties of acetaldehyde;N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine?
acetaldehyde;N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 366.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N-methyl-1-[2-[6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 153358162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).