ethyl 3-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylhydrazinylidene]propanoate

C12H14ClF3N4O2 — CID 3763979

IUPACethyl 3-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylhydrazinylidene]propanoate
SMILESCCOC(=O)CC(N)=NN(C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H14ClF3N4O2/c1-3-22-10(21)5-9(17)19-20(2)11-8(13)4-7(6-18-11)12(14,15)16/h4,6H,3,5H2,1-2H3,(H2,17,19)
InChIKeyXPFKCLSGXWFMBR-UHFFFAOYSA-N
MW338.72 g/mol
LogP2.42
Rot. Bonds5

About ethyl 3-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylhydrazinylidene]propanoate

ethyl 3-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylhydrazinylidene]propanoate (PubChem CID 3763979) has the molecular formula C12H14ClF3N4O2 and a molecular weight of 338.72 g/mol. Its IUPAC name is ethyl 3-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylhydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylhydrazinylidene]propanoate
PubChem CID3763979
Molecular FormulaC12H14ClF3N4O2
Molecular Weight338.72 g/mol
Exact Mass338.08
IUPAC Nameethyl 3-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylhydrazinylidene]propanoate
SMILESCCOC(=O)CC(N)=NN(C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H14ClF3N4O2/c1-3-22-10(21)5-9(17)19-20(2)11-8(13)4-7(6-18-11)12(14,15)16/h4,6H,3,5H2,1-2H3,(H2,17,19)
InChIKeyXPFKCLSGXWFMBR-UHFFFAOYSA-N
XLogP2.42
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.72
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylhydrazinylidene]propanoate?
The IUPAC name of ethyl 3-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylhydrazinylidene]propanoate (CID 3763979) is ethyl 3-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylhydrazinylidene]propanoate.
What is the SMILES notation for ethyl 3-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylhydrazinylidene]propanoate?
The canonical SMILES for ethyl 3-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylhydrazinylidene]propanoate is CCOC(=O)CC(N)=NN(C)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl 3-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylhydrazinylidene]propanoate?
The InChIKey is XPFKCLSGXWFMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N4O2/c1-3-22-10(21)5-9(17)19-20(2)11-8(13)4-7(6-18-11)12(14,15)16/h4,6H,3,5H2,1-2H3,(H2,17,19).
What are the key properties of ethyl 3-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylhydrazinylidene]propanoate?
ethyl 3-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylhydrazinylidene]propanoate has a molecular weight of 338.72 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylhydrazinylidene]propanoate is sourced from PubChem (CID 3763979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).