propan-2-yl 4-chloro-5,6-difluoropyridine-2-carboxylate;propan-2-yl 5-chloro-4,6-difluoropyridine-2-carboxylate;propan-2-yl 6-chloro-4,5-difluoropyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate;propan-2-yl 4,5,6-trifluoropyridine-2-carboxylate

C45H40Cl6F9N5O10 — CID 157145376

About propan-2-yl 4-chloro-5,6-difluoropyridine-2-carboxylate;propan-2-yl 5-chloro-4,6-difluoropyridine-2-carboxylate;propan-2-yl 6-chloro-4,5-difluoropyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate;propan-2-yl 4,5,6-trifluoropyridine-2-carboxylate

propan-2-yl 4-chloro-5,6-difluoropyridine-2-carboxylate;propan-2-yl 5-chloro-4,6-difluoropyridine-2-carboxylate;propan-2-yl 6-chloro-4,5-difluoropyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate;propan-2-yl 4,5,6-trifluoropyridine-2-carboxylate (PubChem CID 157145376) has the molecular formula C45H40Cl6F9N5O10 and a molecular weight of 1194.54 g/mol. Its IUPAC name is propan-2-yl 4-chloro-5,6-difluoropyridine-2-carboxylate;propan-2-yl 5-chloro-4,6-difluoropyridine-2-carboxylate;propan-2-yl 6-chloro-4,5-difluoropyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate;propan-2-yl 4,5,6-trifluoropyridine-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-chloro-5,6-difluoropyridine-2-carboxylate;propan-2-yl 5-chloro-4,6-difluoropyridine-2-carboxylate;propan-2-yl 6-chloro-4,5-difluoropyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate;propan-2-yl 4,5,6-trifluoropyridine-2-carboxylate
• PubChem CID: 157145376
• Molecular Formula: C45H40Cl6F9N5O10
• Molecular Weight: 1194.54 g/mol
• Exact Mass: 1191.08
• IUPAC Name: propan-2-yl 4-chloro-5,6-difluoropyridine-2-carboxylate;propan-2-yl 5-chloro-4,6-difluoropyridine-2-carboxylate;propan-2-yl 6-chloro-4,5-difluoropyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate;propan-2-yl 4,5,6-trifluoropyridine-2-carboxylate
• SMILES: CC(C)OC(=O)c1cc(Cl)c(Cl)c(Cl)n1.CC(C)OC(=O)c1cc(Cl)c(F)c(F)n1.CC(C)OC(=O)c1cc(F)c(Cl)c(F)n1.CC(C)OC(=O)c1cc(F)c(F)c(Cl)n1.CC(C)OC(=O)c1cc(F)c(F)c(F)n1
• InChI: InChI=1S/C9H8Cl3NO2.3C9H8ClF2NO2.C9H8F3NO2/c1-4(2)15-9(14)6-3-5(10)7(11)8(12)13-6;1-4(2)15-9(14)6-3-5(11)7(12)8(10)13-6;1-4(2)15-9(14)6-3-5(11)7(10)8(12)13-6;2*1-4(2)15-9(14)6-3-5(10)7(11)8(12)13-6/h5*3-4H,1-2H3
• InChIKey: AKQHSISAENFZLU-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 195.95 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.54
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-chloro-5,6-difluoropyridine-2-carboxylate;propan-2-yl 5-chloro-4,6-difluoropyridine-2-carboxylate;propan-2-yl 6-chloro-4,5-difluoropyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate;propan-2-yl 4,5,6-trifluoropyridine-2-carboxylate?

The IUPAC name of propan-2-yl 4-chloro-5,6-difluoropyridine-2-carboxylate;propan-2-yl 5-chloro-4,6-difluoropyridine-2-carboxylate;propan-2-yl 6-chloro-4,5-difluoropyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate;propan-2-yl 4,5,6-trifluoropyridine-2-carboxylate (CID 157145376) is propan-2-yl 4-chloro-5,6-difluoropyridine-2-carboxylate;propan-2-yl 5-chloro-4,6-difluoropyridine-2-carboxylate;propan-2-yl 6-chloro-4,5-difluoropyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate;propan-2-yl 4,5,6-trifluoropyridine-2-carboxylate.

What is the SMILES notation for propan-2-yl 4-chloro-5,6-difluoropyridine-2-carboxylate;propan-2-yl 5-chloro-4,6-difluoropyridine-2-carboxylate;propan-2-yl 6-chloro-4,5-difluoropyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate;propan-2-yl 4,5,6-trifluoropyridine-2-carboxylate?

The canonical SMILES for propan-2-yl 4-chloro-5,6-difluoropyridine-2-carboxylate;propan-2-yl 5-chloro-4,6-difluoropyridine-2-carboxylate;propan-2-yl 6-chloro-4,5-difluoropyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate;propan-2-yl 4,5,6-trifluoropyridine-2-carboxylate is CC(C)OC(=O)c1cc(Cl)c(Cl)c(Cl)n1.CC(C)OC(=O)c1cc(Cl)c(F)c(F)n1.CC(C)OC(=O)c1cc(F)c(Cl)c(F)n1.CC(C)OC(=O)c1cc(F)c(F)c(Cl)n1.CC(C)OC(=O)c1cc(F)c(F)c(F)n1.

What is the InChIKey of propan-2-yl 4-chloro-5,6-difluoropyridine-2-carboxylate;propan-2-yl 5-chloro-4,6-difluoropyridine-2-carboxylate;propan-2-yl 6-chloro-4,5-difluoropyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate;propan-2-yl 4,5,6-trifluoropyridine-2-carboxylate?

The InChIKey is AKQHSISAENFZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl3NO2.3C9H8ClF2NO2.C9H8F3NO2/c1-4(2)15-9(14)6-3-5(10)7(11)8(12)13-6;1-4(2)15-9(14)6-3-5(11)7(12)8(10)13-6;1-4(2)15-9(14)6-3-5(11)7(10)8(12)13-6;2*1-4(2)15-9(14)6-3-5(10)7(11)8(12)13-6/h5*3-4H,1-2H3.

What are the key properties of propan-2-yl 4-chloro-5,6-difluoropyridine-2-carboxylate;propan-2-yl 5-chloro-4,6-difluoropyridine-2-carboxylate;propan-2-yl 6-chloro-4,5-difluoropyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate;propan-2-yl 4,5,6-trifluoropyridine-2-carboxylate?

propan-2-yl 4-chloro-5,6-difluoropyridine-2-carboxylate;propan-2-yl 5-chloro-4,6-difluoropyridine-2-carboxylate;propan-2-yl 6-chloro-4,5-difluoropyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate;propan-2-yl 4,5,6-trifluoropyridine-2-carboxylate has a molecular weight of 1194.54 g/mol, XLogP of 13.41, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-chloro-5,6-difluoropyridine-2-carboxylate;propan-2-yl 5-chloro-4,6-difluoropyridine-2-carboxylate;propan-2-yl 6-chloro-4,5-difluoropyridine-2-carboxylate;propan-2-yl 4,5,6-trichloropyridine-2-carboxylate;propan-2-yl 4,5,6-trifluoropyridine-2-carboxylate is sourced from PubChem (CID 157145376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).