2,5-dichloro-3-(difluoromethyl)quinoline;3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane

C29H30BCl2F4N3O2 — CID 158665356

About 2,5-dichloro-3-(difluoromethyl)quinoline;3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane

2,5-dichloro-3-(difluoromethyl)quinoline;3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane (PubChem CID 158665356) has the molecular formula C29H30BCl2F4N3O2 and a molecular weight of 610.29 g/mol. Its IUPAC name is 2,5-dichloro-3-(difluoromethyl)quinoline;3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane.

Molecular Properties

• Compound Name: 2,5-dichloro-3-(difluoromethyl)quinoline;3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane
• PubChem CID: 158665356
• Molecular Formula: C29H30BCl2F4N3O2
• Molecular Weight: 610.29 g/mol
• Exact Mass: 609.17
• IUPAC Name: 2,5-dichloro-3-(difluoromethyl)quinoline;3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane
• SMILES: C.C.FC(F)c1cc2c(Cl)cccc2nc1Cl.[C-]#[N+]c1nc2cccc(B3OC(C)(C)C(C)(C)O3)c2cc1C(F)F
• InChI: InChI=1S/C17H17BF2N2O2.C10H5Cl2F2N.2CH4/c1-16(2)17(3,4)24-18(23-16)12-7-6-8-13-10(12)9-11(14(19)20)15(21-5)22-13;11-7-2-1-3-8-5(7)4-6(10(13)14)9(12)15-8;;/h6-9,14H,1-4H3;1-4,10H;2*1H4
• InChIKey: IDGYNHQSOKBFQG-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 48.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.29
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(difluoromethyl)quinoline;3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane?

The IUPAC name of 2,5-dichloro-3-(difluoromethyl)quinoline;3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane (CID 158665356) is 2,5-dichloro-3-(difluoromethyl)quinoline;3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane.

What is the SMILES notation for 2,5-dichloro-3-(difluoromethyl)quinoline;3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane?

The canonical SMILES for 2,5-dichloro-3-(difluoromethyl)quinoline;3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane is C.C.FC(F)c1cc2c(Cl)cccc2nc1Cl.[C-]#[N+]c1nc2cccc(B3OC(C)(C)C(C)(C)O3)c2cc1C(F)F.

What is the InChIKey of 2,5-dichloro-3-(difluoromethyl)quinoline;3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane?

The InChIKey is IDGYNHQSOKBFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BF2N2O2.C10H5Cl2F2N.2CH4/c1-16(2)17(3,4)24-18(23-16)12-7-6-8-13-10(12)9-11(14(19)20)15(21-5)22-13;11-7-2-1-3-8-5(7)4-6(10(13)14)9(12)15-8;;/h6-9,14H,1-4H3;1-4,10H;2*1H4.

What are the key properties of 2,5-dichloro-3-(difluoromethyl)quinoline;3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane?

2,5-dichloro-3-(difluoromethyl)quinoline;3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane has a molecular weight of 610.29 g/mol, XLogP of 9.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-3-(difluoromethyl)quinoline;3-(difluoromethyl)-2-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane is sourced from PubChem (CID 158665356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).