6-bromo-4-(difluoromethyl)quinoline;6-bromo-4-methylquinoline;6-bromoquinoline-4-carbaldehyde;bis(6-[4-(difluoromethyl)quinolin-6-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)

C₆₈H₄₄Br₃F₈N₁₃O — CID 159616690

About 6-bromo-4-(difluoromethyl)quinoline;6-bromo-4-methylquinoline;6-bromoquinoline-4-carbaldehyde;bis(6-[4-(difluoromethyl)quinolin-6-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)

6-bromo-4-(difluoromethyl)quinoline;6-bromo-4-methylquinoline;6-bromoquinoline-4-carbaldehyde;bis(6-[4-(difluoromethyl)quinolin-6-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) (PubChem CID 159616690) has the molecular formula C₆₈H₄₄Br₃F₈N₁₃O and a molecular weight of 1450.89 g/mol. Its IUPAC name is 6-bromo-4-(difluoromethyl)quinoline;6-bromo-4-methylquinoline;6-bromoquinoline-4-carbaldehyde;bis(6-[4-(difluoromethyl)quinolin-6-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine).

Molecular Properties

• Compound Name: 6-bromo-4-(difluoromethyl)quinoline;6-bromo-4-methylquinoline;6-bromoquinoline-4-carbaldehyde;bis(6-[4-(difluoromethyl)quinolin-6-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)
• PubChem CID: 159616690
• Molecular Formula: C₆₈H₄₄Br₃F₈N₁₃O
• Molecular Weight: 1450.89 g/mol
• Exact Mass: 1447.12
• IUPAC Name: 6-bromo-4-(difluoromethyl)quinoline;6-bromo-4-methylquinoline;6-bromoquinoline-4-carbaldehyde;bis(6-[4-(difluoromethyl)quinolin-6-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)
• SMILES: Cc1ccnc2ccc(Br)cc12.FC(F)c1ccnc2ccc(Br)cc12.Nc1nnc(-c2ccc3nccc(C(F)F)c3c2)c(-c2ccc(F)cc2)n1.Nc1nnc(-c2ccc3nccc(C(F)F)c3c2)c(-c2ccc(F)cc2)n1.O=Cc1ccnc2ccc(Br)cc12
• InChI: InChI=1S/2C19H12F3N5.C10H6BrF2N.C10H6BrNO.C10H8BrN/c2*20-12-4-1-10(2-5-12)16-17(26-27-19(23)25-16)11-3-6-15-14(9-11)13(18(21)22)7-8-24-15;11-6-1-2-9-8(5-6)7(10(12)13)3-4-14-9;11-8-1-2-10-9(5-8)7(6-13)3-4-12-10;1-7-4-5-12-10-3-2-8(11)6-9(7)10/h2*1-9,18H,(H2,23,25,27);1-5,10H;1-6H;2-6H,1H3
• InChIKey: MNJKOWRRPMUKII-UHFFFAOYSA-N
• XLogP: 18.88
• TPSA: 210.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1450.89
LogP ≤ 5	18.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(difluoromethyl)quinoline;6-bromo-4-methylquinoline;6-bromoquinoline-4-carbaldehyde;bis(6-[4-(difluoromethyl)quinolin-6-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)?

The IUPAC name of 6-bromo-4-(difluoromethyl)quinoline;6-bromo-4-methylquinoline;6-bromoquinoline-4-carbaldehyde;bis(6-[4-(difluoromethyl)quinolin-6-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) (CID 159616690) is 6-bromo-4-(difluoromethyl)quinoline;6-bromo-4-methylquinoline;6-bromoquinoline-4-carbaldehyde;bis(6-[4-(difluoromethyl)quinolin-6-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine).

What is the SMILES notation for 6-bromo-4-(difluoromethyl)quinoline;6-bromo-4-methylquinoline;6-bromoquinoline-4-carbaldehyde;bis(6-[4-(difluoromethyl)quinolin-6-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)?

The canonical SMILES for 6-bromo-4-(difluoromethyl)quinoline;6-bromo-4-methylquinoline;6-bromoquinoline-4-carbaldehyde;bis(6-[4-(difluoromethyl)quinolin-6-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) is Cc1ccnc2ccc(Br)cc12.FC(F)c1ccnc2ccc(Br)cc12.Nc1nnc(-c2ccc3nccc(C(F)F)c3c2)c(-c2ccc(F)cc2)n1.Nc1nnc(-c2ccc3nccc(C(F)F)c3c2)c(-c2ccc(F)cc2)n1.O=Cc1ccnc2ccc(Br)cc12.

What is the InChIKey of 6-bromo-4-(difluoromethyl)quinoline;6-bromo-4-methylquinoline;6-bromoquinoline-4-carbaldehyde;bis(6-[4-(difluoromethyl)quinolin-6-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)?

The InChIKey is MNJKOWRRPMUKII-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H12F3N5.C10H6BrF2N.C10H6BrNO.C10H8BrN/c2*20-12-4-1-10(2-5-12)16-17(26-27-19(23)25-16)11-3-6-15-14(9-11)13(18(21)22)7-8-24-15;11-6-1-2-9-8(5-6)7(10(12)13)3-4-14-9;11-8-1-2-10-9(5-8)7(6-13)3-4-12-10;1-7-4-5-12-10-3-2-8(11)6-9(7)10/h2*1-9,18H,(H2,23,25,27);1-5,10H;1-6H;2-6H,1H3.

What are the key properties of 6-bromo-4-(difluoromethyl)quinoline;6-bromo-4-methylquinoline;6-bromoquinoline-4-carbaldehyde;bis(6-[4-(difluoromethyl)quinolin-6-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine)?

6-bromo-4-(difluoromethyl)quinoline;6-bromo-4-methylquinoline;6-bromoquinoline-4-carbaldehyde;bis(6-[4-(difluoromethyl)quinolin-6-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) has a molecular weight of 1450.89 g/mol, XLogP of 18.88, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-(difluoromethyl)quinoline;6-bromo-4-methylquinoline;6-bromoquinoline-4-carbaldehyde;bis(6-[4-(difluoromethyl)quinolin-6-yl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine) is sourced from PubChem (CID 159616690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159616690 — identifiers, structure, computed properties (public domain)

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