2-[6-amino-3-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-fluorophenyl]-2-iminoacetaldehyde

C15H12Cl2FN3O2 — CID 126481389

IUPAC2-[6-amino-3-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-fluorophenyl]-2-iminoacetaldehyde
SMILES[H]/N=C(\C=O)c1c(N)ccc(OC(C)c2c(Cl)cncc2Cl)c1F
InChIInChI=1S/C15H12Cl2FN3O2/c1-7(13-8(16)4-21-5-9(13)17)23-12-3-2-10(19)14(15(12)18)11(20)6-22/h2-7,20H,19H2,1H3/b20-11+
InChIKeyOQSAAEHTBJAKFL-RGVLZGJSSA-N
MW356.18 g/mol
LogP3.82
Rot. Bonds5

About 2-[6-amino-3-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-fluorophenyl]-2-iminoacetaldehyde

2-[6-amino-3-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-fluorophenyl]-2-iminoacetaldehyde (PubChem CID 126481389) has the molecular formula C15H12Cl2FN3O2 and a molecular weight of 356.18 g/mol. Its IUPAC name is 2-[6-amino-3-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-fluorophenyl]-2-iminoacetaldehyde.

Molecular Properties

Compound Name2-[6-amino-3-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-fluorophenyl]-2-iminoacetaldehyde
PubChem CID126481389
Molecular FormulaC15H12Cl2FN3O2
Molecular Weight356.18 g/mol
Exact Mass355.03
IUPAC Name2-[6-amino-3-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-fluorophenyl]-2-iminoacetaldehyde
SMILES[H]/N=C(\C=O)c1c(N)ccc(OC(C)c2c(Cl)cncc2Cl)c1F
InChIInChI=1S/C15H12Cl2FN3O2/c1-7(13-8(16)4-21-5-9(13)17)23-12-3-2-10(19)14(15(12)18)11(20)6-22/h2-7,20H,19H2,1H3/b20-11+
InChIKeyOQSAAEHTBJAKFL-RGVLZGJSSA-N
XLogP3.82
TPSA89.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-3-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-fluorophenyl]-2-iminoacetaldehyde?
The IUPAC name of 2-[6-amino-3-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-fluorophenyl]-2-iminoacetaldehyde (CID 126481389) is 2-[6-amino-3-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-fluorophenyl]-2-iminoacetaldehyde.
What is the SMILES notation for 2-[6-amino-3-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-fluorophenyl]-2-iminoacetaldehyde?
The canonical SMILES for 2-[6-amino-3-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-fluorophenyl]-2-iminoacetaldehyde is [H]/N=C(\C=O)c1c(N)ccc(OC(C)c2c(Cl)cncc2Cl)c1F.
What is the InChIKey of 2-[6-amino-3-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-fluorophenyl]-2-iminoacetaldehyde?
The InChIKey is OQSAAEHTBJAKFL-RGVLZGJSSA-N. The full InChI is InChI=1S/C15H12Cl2FN3O2/c1-7(13-8(16)4-21-5-9(13)17)23-12-3-2-10(19)14(15(12)18)11(20)6-22/h2-7,20H,19H2,1H3/b20-11+.
What are the key properties of 2-[6-amino-3-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-fluorophenyl]-2-iminoacetaldehyde?
2-[6-amino-3-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-fluorophenyl]-2-iminoacetaldehyde has a molecular weight of 356.18 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-3-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-fluorophenyl]-2-iminoacetaldehyde is sourced from PubChem (CID 126481389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).