2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoic acid;deuterioethyne;(propan-2-ylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoate;N-propan-2-ylidenehydroxylamine

C24H28Cl4F2N6O7 — CID 163466921

About 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoic acid;deuterioethyne;(propan-2-ylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoate;N-propan-2-ylidenehydroxylamine

2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoic acid;deuterioethyne;(propan-2-ylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoate;N-propan-2-ylidenehydroxylamine (PubChem CID 163466921) has the molecular formula C24H28Cl4F2N6O7 and a molecular weight of 693.34 g/mol. Its IUPAC name is 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoic acid;deuterioethyne;(propan-2-ylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoate;N-propan-2-ylidenehydroxylamine.

Molecular Properties

• Compound Name: 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoic acid;deuterioethyne;(propan-2-ylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoate;N-propan-2-ylidenehydroxylamine
• PubChem CID: 163466921
• Molecular Formula: C24H28Cl4F2N6O7
• Molecular Weight: 693.34 g/mol
• Exact Mass: 691.08
• IUPAC Name: 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoic acid;deuterioethyne;(propan-2-ylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoate;N-propan-2-ylidenehydroxylamine
• SMILES: CC(C)=NO.CC(C)=NOC(=O)C(C)Oc1nc(F)c(Cl)c(N)c1Cl.CC(Oc1nc(F)c(Cl)c(N)c1Cl)C(=O)O.[2H]C#C
• InChI: InChI=1S/C11H12Cl2FN3O3.C8H7Cl2FN2O3.C3H7NO.C2H2/c1-4(2)17-20-11(18)5(3)19-10-7(13)8(15)6(12)9(14)16-10;1-2(8(14)15)16-7-4(10)5(12)3(9)6(11)13-7;1-3(2)4-5;1-2/h5H,1-3H3,(H2,15,16);2H,1H3,(H2,12,13)(H,14,15);5H,1-2H3;1-2H/i;;;1D
• InChIKey: BTJPJOIYBUFNKE-PBJKEDEQSA-N
• XLogP: 5.88
• TPSA: 204.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.34
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoic acid;deuterioethyne;(propan-2-ylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoate;N-propan-2-ylidenehydroxylamine?

The IUPAC name of 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoic acid;deuterioethyne;(propan-2-ylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoate;N-propan-2-ylidenehydroxylamine (CID 163466921) is 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoic acid;deuterioethyne;(propan-2-ylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoate;N-propan-2-ylidenehydroxylamine.

What is the SMILES notation for 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoic acid;deuterioethyne;(propan-2-ylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoate;N-propan-2-ylidenehydroxylamine?

The canonical SMILES for 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoic acid;deuterioethyne;(propan-2-ylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoate;N-propan-2-ylidenehydroxylamine is CC(C)=NO.CC(C)=NOC(=O)C(C)Oc1nc(F)c(Cl)c(N)c1Cl.CC(Oc1nc(F)c(Cl)c(N)c1Cl)C(=O)O.[2H]C#C.

What is the InChIKey of 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoic acid;deuterioethyne;(propan-2-ylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoate;N-propan-2-ylidenehydroxylamine?

The InChIKey is BTJPJOIYBUFNKE-PBJKEDEQSA-N. The full InChI is InChI=1S/C11H12Cl2FN3O3.C8H7Cl2FN2O3.C3H7NO.C2H2/c1-4(2)17-20-11(18)5(3)19-10-7(13)8(15)6(12)9(14)16-10;1-2(8(14)15)16-7-4(10)5(12)3(9)6(11)13-7;1-3(2)4-5;1-2/h5H,1-3H3,(H2,15,16);2H,1H3,(H2,12,13)(H,14,15);5H,1-2H3;1-2H/i;;;1D.

What are the key properties of 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoic acid;deuterioethyne;(propan-2-ylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoate;N-propan-2-ylidenehydroxylamine?

2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoic acid;deuterioethyne;(propan-2-ylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoate;N-propan-2-ylidenehydroxylamine has a molecular weight of 693.34 g/mol, XLogP of 5.88, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoic acid;deuterioethyne;(propan-2-ylideneamino) 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]propanoate;N-propan-2-ylidenehydroxylamine is sourced from PubChem (CID 163466921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).