ethyl 2-[[2-amino-6-(4-hydroxybutoxy)-3-pyridinyl]methylidene]-4,4,4-trifluorobutanoate

C16H21F3N2O4 — CID 69420220

IUPACethyl 2-[[2-amino-6-(4-hydroxybutoxy)-3-pyridinyl]methylidene]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C(=Cc1ccc(OCCCCO)nc1N)CC(F)(F)F
InChIInChI=1S/C16H21F3N2O4/c1-2-24-15(23)12(10-16(17,18)19)9-11-5-6-13(21-14(11)20)25-8-4-3-7-22/h5-6,9,22H,2-4,7-8,10H2,1H3,(H2,20,21)
InChIKeyPRJCNUDGDPEZOA-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.71
Rot. Bonds9

About ethyl 2-[[2-amino-6-(4-hydroxybutoxy)-3-pyridinyl]methylidene]-4,4,4-trifluorobutanoate

ethyl 2-[[2-amino-6-(4-hydroxybutoxy)-3-pyridinyl]methylidene]-4,4,4-trifluorobutanoate (PubChem CID 69420220) has the molecular formula C16H21F3N2O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is ethyl 2-[[2-amino-6-(4-hydroxybutoxy)-3-pyridinyl]methylidene]-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 2-[[2-amino-6-(4-hydroxybutoxy)-3-pyridinyl]methylidene]-4,4,4-trifluorobutanoate
PubChem CID69420220
Molecular FormulaC16H21F3N2O4
Molecular Weight362.35 g/mol
Exact Mass362.15
IUPAC Nameethyl 2-[[2-amino-6-(4-hydroxybutoxy)-3-pyridinyl]methylidene]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C(=Cc1ccc(OCCCCO)nc1N)CC(F)(F)F
InChIInChI=1S/C16H21F3N2O4/c1-2-24-15(23)12(10-16(17,18)19)9-11-5-6-13(21-14(11)20)25-8-4-3-7-22/h5-6,9,22H,2-4,7-8,10H2,1H3,(H2,20,21)
InChIKeyPRJCNUDGDPEZOA-UHFFFAOYSA-N
XLogP2.71
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-amino-6-(4-hydroxybutoxy)-3-pyridinyl]methylidene]-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 2-[[2-amino-6-(4-hydroxybutoxy)-3-pyridinyl]methylidene]-4,4,4-trifluorobutanoate (CID 69420220) is ethyl 2-[[2-amino-6-(4-hydroxybutoxy)-3-pyridinyl]methylidene]-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 2-[[2-amino-6-(4-hydroxybutoxy)-3-pyridinyl]methylidene]-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 2-[[2-amino-6-(4-hydroxybutoxy)-3-pyridinyl]methylidene]-4,4,4-trifluorobutanoate is CCOC(=O)C(=Cc1ccc(OCCCCO)nc1N)CC(F)(F)F.
What is the InChIKey of ethyl 2-[[2-amino-6-(4-hydroxybutoxy)-3-pyridinyl]methylidene]-4,4,4-trifluorobutanoate?
The InChIKey is PRJCNUDGDPEZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4/c1-2-24-15(23)12(10-16(17,18)19)9-11-5-6-13(21-14(11)20)25-8-4-3-7-22/h5-6,9,22H,2-4,7-8,10H2,1H3,(H2,20,21).
What are the key properties of ethyl 2-[[2-amino-6-(4-hydroxybutoxy)-3-pyridinyl]methylidene]-4,4,4-trifluorobutanoate?
ethyl 2-[[2-amino-6-(4-hydroxybutoxy)-3-pyridinyl]methylidene]-4,4,4-trifluorobutanoate has a molecular weight of 362.35 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-amino-6-(4-hydroxybutoxy)-3-pyridinyl]methylidene]-4,4,4-trifluorobutanoate is sourced from PubChem (CID 69420220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).