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

C45H31F14N3O3 — CID 159606954

IUPAC6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile;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(C#N)ccc2c1
InChIInChI=1S/C23H15F7N2O.C22H16F7NO2/c1-12-7-16(21(24,22(25,26)27)23(28,29)30)8-13(2)18(12)10-20(33)15-4-6-19-14(9-15)3-5-17(11-31)32-19;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/h3-9H,10H2,1-2H3;3-10H,11H2,1-2H3
InChIKeyMMEWGKQKIPQTDC-UHFFFAOYSA-N
MW927.73 g/mol
LogP12.24
Rot. Bonds8

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

6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile;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 159606954) has the molecular formula C45H31F14N3O3 and a molecular weight of 927.73 g/mol. Its IUPAC name is 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile;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 Name6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone
PubChem CID159606954
Molecular FormulaC45H31F14N3O3
Molecular Weight927.73 g/mol
Exact Mass927.21
IUPAC Name6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile;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(C#N)ccc2c1
InChIInChI=1S/C23H15F7N2O.C22H16F7NO2/c1-12-7-16(21(24,22(25,26)27)23(28,29)30)8-13(2)18(12)10-20(33)15-4-6-19-14(9-15)3-5-17(11-31)32-19;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/h3-9H,10H2,1-2H3;3-10H,11H2,1-2H3
InChIKeyMMEWGKQKIPQTDC-UHFFFAOYSA-N
XLogP12.24
TPSA97.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.73
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile;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 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile;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 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone (CID 159606954) is 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile;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 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile;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 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile;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(C#N)ccc2c1.
What is the InChIKey of 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile;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 MMEWGKQKIPQTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F7N2O.C22H16F7NO2/c1-12-7-16(21(24,22(25,26)27)23(28,29)30)8-13(2)18(12)10-20(33)15-4-6-19-14(9-15)3-5-17(11-31)32-19;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/h3-9H,10H2,1-2H3;3-10H,11H2,1-2H3.
What are the key properties of 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone?
6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile;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 927.73 g/mol, XLogP of 12.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]quinoline-2-carbonitrile;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 159606954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).