1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone

C66H46Cl2F21N3O4 — CID 157275494

IUPAC1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2c(ccc[n+]2[O-])c1.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2nc(Cl)ccc2c1.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2nccc(Cl)c2c1
InChIInChI=1S/2C22H15ClF7NO.C22H16F7NO2/c1-11-7-15(20(24,21(25,26)27)22(28,29)30)8-12(2)16(11)10-18(32)14-3-5-17-13(9-14)4-6-19(23)31-17;1-11-7-14(20(24,21(25,26)27)22(28,29)30)8-12(2)15(11)10-19(32)13-3-4-18-16(9-13)17(23)5-6-31-18;1-12-8-16(20(23,21(24,25)26)22(27,28)29)9-13(2)17(12)11-19(31)15-5-6-18-14(10-15)4-3-7-30(18)32/h2*3-9H,10H2,1-2H3;3-10H,11H2,1-2H3
InChIKeyAZAWDVYUSMBIND-UHFFFAOYSA-N
MW1414.97 g/mol
LogP20.24
Rot. Bonds12

About 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone

1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone (PubChem CID 157275494) has the molecular formula C66H46Cl2F21N3O4 and a molecular weight of 1414.97 g/mol. Its IUPAC name is 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone
PubChem CID157275494
Molecular FormulaC66H46Cl2F21N3O4
Molecular Weight1414.97 g/mol
Exact Mass1413.25
IUPAC Name1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2c(ccc[n+]2[O-])c1.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2nc(Cl)ccc2c1.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2nccc(Cl)c2c1
InChIInChI=1S/2C22H15ClF7NO.C22H16F7NO2/c1-11-7-15(20(24,21(25,26)27)22(28,29)30)8-12(2)16(11)10-18(32)14-3-5-17-13(9-14)4-6-19(23)31-17;1-11-7-14(20(24,21(25,26)27)22(28,29)30)8-12(2)15(11)10-19(32)13-3-4-18-16(9-13)17(23)5-6-31-18;1-12-8-16(20(23,21(24,25)26)22(27,28)29)9-13(2)17(12)11-19(31)15-5-6-18-14(10-15)4-3-7-30(18)32/h2*3-9H,10H2,1-2H3;3-10H,11H2,1-2H3
InChIKeyAZAWDVYUSMBIND-UHFFFAOYSA-N
XLogP20.24
TPSA103.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001414.97
LogP ≤ 520.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone?
The IUPAC name of 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone (CID 157275494) is 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone.
What is the SMILES notation for 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone?
The canonical SMILES for 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2c(ccc[n+]2[O-])c1.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2nc(Cl)ccc2c1.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2nccc(Cl)c2c1.
What is the InChIKey of 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone?
The InChIKey is AZAWDVYUSMBIND-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H15ClF7NO.C22H16F7NO2/c1-11-7-15(20(24,21(25,26)27)22(28,29)30)8-12(2)16(11)10-18(32)14-3-5-17-13(9-14)4-6-19(23)31-17;1-11-7-14(20(24,21(25,26)27)22(28,29)30)8-12(2)15(11)10-19(32)13-3-4-18-16(9-13)17(23)5-6-31-18;1-12-8-16(20(23,21(24,25)26)22(27,28)29)9-13(2)17(12)11-19(31)15-5-6-18-14(10-15)4-3-7-30(18)32/h2*3-9H,10H2,1-2H3;3-10H,11H2,1-2H3.
What are the key properties of 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone?
1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone has a molecular weight of 1414.97 g/mol, XLogP of 20.24, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;1-(4-chloroquinolin-6-yl)-2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]ethanone;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone is sourced from PubChem (CID 157275494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).