2-bromo-4-fluoropyridine;bis((4-fluoro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane

C42H40BrF12N9O3S3 — CID 160731635

About 2-bromo-4-fluoropyridine;bis((4-fluoro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane

2-bromo-4-fluoropyridine;bis((4-fluoro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane (PubChem CID 160731635) has the molecular formula C42H40BrF12N9O3S3 and a molecular weight of 1122.92 g/mol. Its IUPAC name is 2-bromo-4-fluoropyridine;bis((4-fluoro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane.

Molecular Properties

• Compound Name: 2-bromo-4-fluoropyridine;bis((4-fluoro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
• PubChem CID: 160731635
• Molecular Formula: C42H40BrF12N9O3S3
• Molecular Weight: 1122.92 g/mol
• Exact Mass: 1121.14
• IUPAC Name: 2-bromo-4-fluoropyridine;bis((4-fluoro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
• SMILES: CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=Nc1cc(F)ccn1.CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=Nc1cc(F)ccn1.Fc1ccnc(Br)c1.[H]N=S(C)(=O)C(C)c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/2C14H13F4N3OS.C9H11F3N2OS.C5H3BrFN/c2*1-9(10-3-4-12(20-8-10)14(16,17)18)23(2,22)21-13-7-11(15)5-6-19-13;1-6(16(2,13)15)7-3-4-8(14-5-7)9(10,11)12;6-5-3-4(7)1-2-8-5/h2*3-9H,1-2H3;3-6,13H,1-2H3;1-3H
• InChIKey: RUKPZDZAETWGJR-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 177.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.92
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoropyridine;bis((4-fluoro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?

The IUPAC name of 2-bromo-4-fluoropyridine;bis((4-fluoro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane (CID 160731635) is 2-bromo-4-fluoropyridine;bis((4-fluoro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane.

What is the SMILES notation for 2-bromo-4-fluoropyridine;bis((4-fluoro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?

The canonical SMILES for 2-bromo-4-fluoropyridine;bis((4-fluoro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane is CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=Nc1cc(F)ccn1.CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=Nc1cc(F)ccn1.Fc1ccnc(Br)c1.[H]N=S(C)(=O)C(C)c1ccc(C(F)(F)F)nc1.

What is the InChIKey of 2-bromo-4-fluoropyridine;bis((4-fluoro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?

The InChIKey is RUKPZDZAETWGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13F4N3OS.C9H11F3N2OS.C5H3BrFN/c2*1-9(10-3-4-12(20-8-10)14(16,17)18)23(2,22)21-13-7-11(15)5-6-19-13;1-6(16(2,13)15)7-3-4-8(14-5-7)9(10,11)12;6-5-3-4(7)1-2-8-5/h2*3-9H,1-2H3;3-6,13H,1-2H3;1-3H.

What are the key properties of 2-bromo-4-fluoropyridine;bis((4-fluoro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?

2-bromo-4-fluoropyridine;bis((4-fluoro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane has a molecular weight of 1122.92 g/mol, XLogP of 13.07, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-fluoropyridine;bis((4-fluoro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane is sourced from PubChem (CID 160731635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).