ethyl 3-[(5-amino-6-chloro-3-pyridinyl)imino]-2-(3-chloro-2,4,5-trifluorophenyl)propanoate

C16H12Cl2F3N3O2 — CID 54322278

IUPACethyl 3-[(5-amino-6-chloro-3-pyridinyl)imino]-2-(3-chloro-2,4,5-trifluorophenyl)propanoate
SMILESCCOC(=O)C(/C=N/c1cnc(Cl)c(N)c1)c1cc(F)c(F)c(Cl)c1F
InChIInChI=1S/C16H12Cl2F3N3O2/c1-2-26-16(25)9(6-23-7-3-11(22)15(18)24-5-7)8-4-10(19)14(21)12(17)13(8)20/h3-6,9H,2,22H2,1H3/b23-6+
InChIKeySSLXTBRFNRVKAQ-TXNBCWFRSA-N
MW406.19 g/mol
LogP4.44
Rot. Bonds5

About ethyl 3-[(5-amino-6-chloro-3-pyridinyl)imino]-2-(3-chloro-2,4,5-trifluorophenyl)propanoate

ethyl 3-[(5-amino-6-chloro-3-pyridinyl)imino]-2-(3-chloro-2,4,5-trifluorophenyl)propanoate (PubChem CID 54322278) has the molecular formula C16H12Cl2F3N3O2 and a molecular weight of 406.19 g/mol. Its IUPAC name is ethyl 3-[(5-amino-6-chloro-3-pyridinyl)imino]-2-(3-chloro-2,4,5-trifluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-amino-6-chloro-3-pyridinyl)imino]-2-(3-chloro-2,4,5-trifluorophenyl)propanoate
PubChem CID54322278
Molecular FormulaC16H12Cl2F3N3O2
Molecular Weight406.19 g/mol
Exact Mass405.03
IUPAC Nameethyl 3-[(5-amino-6-chloro-3-pyridinyl)imino]-2-(3-chloro-2,4,5-trifluorophenyl)propanoate
SMILESCCOC(=O)C(/C=N/c1cnc(Cl)c(N)c1)c1cc(F)c(F)c(Cl)c1F
InChIInChI=1S/C16H12Cl2F3N3O2/c1-2-26-16(25)9(6-23-7-3-11(22)15(18)24-5-7)8-4-10(19)14(21)12(17)13(8)20/h3-6,9H,2,22H2,1H3/b23-6+
InChIKeySSLXTBRFNRVKAQ-TXNBCWFRSA-N
XLogP4.44
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.19
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-amino-6-chloro-3-pyridinyl)imino]-2-(3-chloro-2,4,5-trifluorophenyl)propanoate?
The IUPAC name of ethyl 3-[(5-amino-6-chloro-3-pyridinyl)imino]-2-(3-chloro-2,4,5-trifluorophenyl)propanoate (CID 54322278) is ethyl 3-[(5-amino-6-chloro-3-pyridinyl)imino]-2-(3-chloro-2,4,5-trifluorophenyl)propanoate.
What is the SMILES notation for ethyl 3-[(5-amino-6-chloro-3-pyridinyl)imino]-2-(3-chloro-2,4,5-trifluorophenyl)propanoate?
The canonical SMILES for ethyl 3-[(5-amino-6-chloro-3-pyridinyl)imino]-2-(3-chloro-2,4,5-trifluorophenyl)propanoate is CCOC(=O)C(/C=N/c1cnc(Cl)c(N)c1)c1cc(F)c(F)c(Cl)c1F.
What is the InChIKey of ethyl 3-[(5-amino-6-chloro-3-pyridinyl)imino]-2-(3-chloro-2,4,5-trifluorophenyl)propanoate?
The InChIKey is SSLXTBRFNRVKAQ-TXNBCWFRSA-N. The full InChI is InChI=1S/C16H12Cl2F3N3O2/c1-2-26-16(25)9(6-23-7-3-11(22)15(18)24-5-7)8-4-10(19)14(21)12(17)13(8)20/h3-6,9H,2,22H2,1H3/b23-6+.
What are the key properties of ethyl 3-[(5-amino-6-chloro-3-pyridinyl)imino]-2-(3-chloro-2,4,5-trifluorophenyl)propanoate?
ethyl 3-[(5-amino-6-chloro-3-pyridinyl)imino]-2-(3-chloro-2,4,5-trifluorophenyl)propanoate has a molecular weight of 406.19 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-amino-6-chloro-3-pyridinyl)imino]-2-(3-chloro-2,4,5-trifluorophenyl)propanoate is sourced from PubChem (CID 54322278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).