N-[[5-[2-methyl-3-(trifluoromethyl)-3H-pyridazin-6-yl]thiophen-2-yl]methyl]-2-propoxyethanamine

C16H22F3N3OS — CID 143533987

IUPACN-[[5-[2-methyl-3-(trifluoromethyl)-3H-pyridazin-6-yl]thiophen-2-yl]methyl]-2-propoxyethanamine
SMILESCCCOCCNCc1ccc(C2=NN(C)C(C(F)(F)F)C=C2)s1
InChIInChI=1S/C16H22F3N3OS/c1-3-9-23-10-8-20-11-12-4-6-14(24-12)13-5-7-15(16(17,18)19)22(2)21-13/h4-7,15,20H,3,8-11H2,1-2H3
InChIKeyFYEAGGMBGCAYLG-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.40
Rot. Bonds8

About N-[[5-[2-methyl-3-(trifluoromethyl)-3H-pyridazin-6-yl]thiophen-2-yl]methyl]-2-propoxyethanamine

N-[[5-[2-methyl-3-(trifluoromethyl)-3H-pyridazin-6-yl]thiophen-2-yl]methyl]-2-propoxyethanamine (PubChem CID 143533987) has the molecular formula C16H22F3N3OS and a molecular weight of 361.43 g/mol. Its IUPAC name is N-[[5-[2-methyl-3-(trifluoromethyl)-3H-pyridazin-6-yl]thiophen-2-yl]methyl]-2-propoxyethanamine.

Molecular Properties

Compound NameN-[[5-[2-methyl-3-(trifluoromethyl)-3H-pyridazin-6-yl]thiophen-2-yl]methyl]-2-propoxyethanamine
PubChem CID143533987
Molecular FormulaC16H22F3N3OS
Molecular Weight361.43 g/mol
Exact Mass361.14
IUPAC NameN-[[5-[2-methyl-3-(trifluoromethyl)-3H-pyridazin-6-yl]thiophen-2-yl]methyl]-2-propoxyethanamine
SMILESCCCOCCNCc1ccc(C2=NN(C)C(C(F)(F)F)C=C2)s1
InChIInChI=1S/C16H22F3N3OS/c1-3-9-23-10-8-20-11-12-4-6-14(24-12)13-5-7-15(16(17,18)19)22(2)21-13/h4-7,15,20H,3,8-11H2,1-2H3
InChIKeyFYEAGGMBGCAYLG-UHFFFAOYSA-N
XLogP3.40
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-methyl-3-(trifluoromethyl)-3H-pyridazin-6-yl]thiophen-2-yl]methyl]-2-propoxyethanamine?
The IUPAC name of N-[[5-[2-methyl-3-(trifluoromethyl)-3H-pyridazin-6-yl]thiophen-2-yl]methyl]-2-propoxyethanamine (CID 143533987) is N-[[5-[2-methyl-3-(trifluoromethyl)-3H-pyridazin-6-yl]thiophen-2-yl]methyl]-2-propoxyethanamine.
What is the SMILES notation for N-[[5-[2-methyl-3-(trifluoromethyl)-3H-pyridazin-6-yl]thiophen-2-yl]methyl]-2-propoxyethanamine?
The canonical SMILES for N-[[5-[2-methyl-3-(trifluoromethyl)-3H-pyridazin-6-yl]thiophen-2-yl]methyl]-2-propoxyethanamine is CCCOCCNCc1ccc(C2=NN(C)C(C(F)(F)F)C=C2)s1.
What is the InChIKey of N-[[5-[2-methyl-3-(trifluoromethyl)-3H-pyridazin-6-yl]thiophen-2-yl]methyl]-2-propoxyethanamine?
The InChIKey is FYEAGGMBGCAYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3OS/c1-3-9-23-10-8-20-11-12-4-6-14(24-12)13-5-7-15(16(17,18)19)22(2)21-13/h4-7,15,20H,3,8-11H2,1-2H3.
What are the key properties of N-[[5-[2-methyl-3-(trifluoromethyl)-3H-pyridazin-6-yl]thiophen-2-yl]methyl]-2-propoxyethanamine?
N-[[5-[2-methyl-3-(trifluoromethyl)-3H-pyridazin-6-yl]thiophen-2-yl]methyl]-2-propoxyethanamine has a molecular weight of 361.43 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-methyl-3-(trifluoromethyl)-3H-pyridazin-6-yl]thiophen-2-yl]methyl]-2-propoxyethanamine is sourced from PubChem (CID 143533987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).