amino 3-[5-[2-methyl-4-(trifluoromethoxy)phenyl]pyridazin-3-yl]propanoate

C15H14F3N3O3 — CID 155645798

IUPACamino 3-[5-[2-methyl-4-(trifluoromethoxy)phenyl]pyridazin-3-yl]propanoate
SMILESCc1cc(OC(F)(F)F)ccc1-c1cnnc(CCC(=O)ON)c1
InChIInChI=1S/C15H14F3N3O3/c1-9-6-12(23-15(16,17)18)3-4-13(9)10-7-11(21-20-8-10)2-5-14(22)24-19/h3-4,6-8H,2,5,19H2,1H3
InChIKeyBZLKBCOWCFRKGG-UHFFFAOYSA-N
MW341.29 g/mol
LogP2.70
Rot. Bonds5

About amino 3-[5-[2-methyl-4-(trifluoromethoxy)phenyl]pyridazin-3-yl]propanoate

amino 3-[5-[2-methyl-4-(trifluoromethoxy)phenyl]pyridazin-3-yl]propanoate (PubChem CID 155645798) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is amino 3-[5-[2-methyl-4-(trifluoromethoxy)phenyl]pyridazin-3-yl]propanoate.

Molecular Properties

Compound Nameamino 3-[5-[2-methyl-4-(trifluoromethoxy)phenyl]pyridazin-3-yl]propanoate
PubChem CID155645798
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Nameamino 3-[5-[2-methyl-4-(trifluoromethoxy)phenyl]pyridazin-3-yl]propanoate
SMILESCc1cc(OC(F)(F)F)ccc1-c1cnnc(CCC(=O)ON)c1
InChIInChI=1S/C15H14F3N3O3/c1-9-6-12(23-15(16,17)18)3-4-13(9)10-7-11(21-20-8-10)2-5-14(22)24-19/h3-4,6-8H,2,5,19H2,1H3
InChIKeyBZLKBCOWCFRKGG-UHFFFAOYSA-N
XLogP2.70
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-b]pyridazine
CID 134541735
N,N-dimethyl-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine-3-carboxamide
CID 134559785
4-[2-methyl-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]propyl]benzamide
CID 141128182
ethyl 3-[5-acetamido-2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 70806282
6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)imidazo[1,2-a]pyrimidine
CID 134543915
methane;3-[2-methyl-4-(trifluoromethoxy)phenyl]imidazo[1,5-b]pyridazine
CID 160912434
3-(1,1-difluoroethyl)-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine
CID 142362562
ethyl 3-[2-bromo-5-(trifluoromethoxy)phenyl]propanoate
CID 134632420
4-(2,6-difluorophenyl)-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,3-selenazole-2-carboxamide
CID 87153120
3-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912465
[1-[[4-[2-methyl-4-(trifluoromethoxy)phenyl]phenyl]methyl]pyrazol-4-yl]methanol
CID 166351969

Frequently Asked Questions

What is the IUPAC name of amino 3-[5-[2-methyl-4-(trifluoromethoxy)phenyl]pyridazin-3-yl]propanoate?
The IUPAC name of amino 3-[5-[2-methyl-4-(trifluoromethoxy)phenyl]pyridazin-3-yl]propanoate (CID 155645798) is amino 3-[5-[2-methyl-4-(trifluoromethoxy)phenyl]pyridazin-3-yl]propanoate.
What is the SMILES notation for amino 3-[5-[2-methyl-4-(trifluoromethoxy)phenyl]pyridazin-3-yl]propanoate?
The canonical SMILES for amino 3-[5-[2-methyl-4-(trifluoromethoxy)phenyl]pyridazin-3-yl]propanoate is Cc1cc(OC(F)(F)F)ccc1-c1cnnc(CCC(=O)ON)c1.
What is the InChIKey of amino 3-[5-[2-methyl-4-(trifluoromethoxy)phenyl]pyridazin-3-yl]propanoate?
The InChIKey is BZLKBCOWCFRKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c1-9-6-12(23-15(16,17)18)3-4-13(9)10-7-11(21-20-8-10)2-5-14(22)24-19/h3-4,6-8H,2,5,19H2,1H3.
What are the key properties of amino 3-[5-[2-methyl-4-(trifluoromethoxy)phenyl]pyridazin-3-yl]propanoate?
amino 3-[5-[2-methyl-4-(trifluoromethoxy)phenyl]pyridazin-3-yl]propanoate has a molecular weight of 341.29 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-[5-[2-methyl-4-(trifluoromethoxy)phenyl]pyridazin-3-yl]propanoate is sourced from PubChem (CID 155645798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).