2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone;2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid

C52H29Br2ClF20N4O6 — CID 159479333

About 2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone;2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid

2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone;2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid (PubChem CID 159479333) has the molecular formula C52H29Br2ClF20N4O6 and a molecular weight of 1381.05 g/mol. Its IUPAC name is 2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone;2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone;2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid
• PubChem CID: 159479333
• Molecular Formula: C52H29Br2ClF20N4O6
• Molecular Weight: 1381.05 g/mol
• Exact Mass: 1377.98
• IUPAC Name: 2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone;2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid
• SMILES: Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1OC(F)F.O=C(Cc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F)c1ccc2ncccc2c1.O=C(Cl)c1ccc2ncccc2c1.O=C(O)c1ccc2ncccc2c1
• InChI: InChI=1S/C21H11BrF9NO2.C11H5BrF11NO.C10H6ClNO.C10H7NO2/c22-14-7-12(19(25,20(26,27)28)21(29,30)31)8-17(34-18(23)24)13(14)9-16(33)11-3-4-15-10(6-11)2-1-5-32-15;12-4-1-3(2-5(6(4)24)25-7(13)14)8(15,10(18,19)20)9(16,17)11(21,22)23;11-10(13)8-3-4-9-7(6-8)2-1-5-12-9;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-8,18H,9H2;1-2,7H,24H2;1-6H;1-6H,(H,12,13)
• InChIKey: LWUMFIQRXNZDJT-UHFFFAOYSA-N
• XLogP: 17.42
• TPSA: 154.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1381.05
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone;2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid?

The IUPAC name of 2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone;2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid (CID 159479333) is 2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone;2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid.

What is the SMILES notation for 2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone;2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid?

The canonical SMILES for 2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone;2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid is Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1OC(F)F.O=C(Cc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F)c1ccc2ncccc2c1.O=C(Cl)c1ccc2ncccc2c1.O=C(O)c1ccc2ncccc2c1.

What is the InChIKey of 2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone;2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid?

The InChIKey is LWUMFIQRXNZDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrF9NO2.C11H5BrF11NO.C10H6ClNO.C10H7NO2/c22-14-7-12(19(25,20(26,27)28)21(29,30)31)8-17(34-18(23)24)13(14)9-16(33)11-3-4-15-10(6-11)2-1-5-32-15;12-4-1-3(2-5(6(4)24)25-7(13)14)8(15,10(18,19)20)9(16,17)11(21,22)23;11-10(13)8-3-4-9-7(6-8)2-1-5-12-9;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-8,18H,9H2;1-2,7H,24H2;1-6H;1-6H,(H,12,13).

What are the key properties of 2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone;2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid?

2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone;2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid has a molecular weight of 1381.05 g/mol, XLogP of 17.42, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone;2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid is sourced from PubChem (CID 159479333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).