2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone

C42H22Cl2F18N2O5 — CID 159254777

IUPAC2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone
SMILESO=C(Cc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F)c1ccc2c(ccc[n+]2[O-])c1.O=C(Cc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F)c1ccc2ncccc2c1
InChIInChI=1S/C21H11ClF9NO3.C21H11ClF9NO2/c22-14-7-12(19(25,20(26,27)28)21(29,30)31)8-17(35-18(23)24)13(14)9-16(33)11-3-4-15-10(6-11)2-1-5-32(15)34;22-14-7-12(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/h1-8,18H,9H2;1-8,18H,9H2
InChIKeyKVTFTWLNYQFNOD-UHFFFAOYSA-N
MW1047.52 g/mol
LogP13.65
Rot. Bonds12

About 2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone

2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone (PubChem CID 159254777) has the molecular formula C42H22Cl2F18N2O5 and a molecular weight of 1047.52 g/mol. Its IUPAC name is 2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone.

Molecular Properties

Compound Name2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone
PubChem CID159254777
Molecular FormulaC42H22Cl2F18N2O5
Molecular Weight1047.52 g/mol
Exact Mass1046.06
IUPAC Name2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone
SMILESO=C(Cc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F)c1ccc2c(ccc[n+]2[O-])c1.O=C(Cc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F)c1ccc2ncccc2c1
InChIInChI=1S/C21H11ClF9NO3.C21H11ClF9NO2/c22-14-7-12(19(25,20(26,27)28)21(29,30)31)8-17(35-18(23)24)13(14)9-16(33)11-3-4-15-10(6-11)2-1-5-32(15)34;22-14-7-12(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/h1-8,18H,9H2;1-8,18H,9H2
InChIKeyKVTFTWLNYQFNOD-UHFFFAOYSA-N
XLogP13.65
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.52
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone with MolForge

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Related Compounds

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
N-[2-chloro-6-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]quinoline-6-carboxamide
CID 89106089
acetic acid;hydrogen peroxide;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline
CID 157442329
N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
CID 89106080
2-(3-fluorophenyl)-1-quinolin-6-ylethanone
CID 63096139
N-[3-[2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-N-ethyl-2-methylbenzamide
CID 149476601
N-[2-chloro-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-oxidoquinoline-7-carboxamide
CID 151228733
1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-quinolin-6-ylethanone
CID 58156343
N-(3,3,3-trifluoro-2-hydroxypropyl)quinoline-6-carboxamide
CID 103726459
2,2,2-trifluoro-1-quinolin-6-ylethanone
CID 66466769
N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 149093523
2-(4-methylphenyl)-1-quinolin-6-ylethanone
CID 63096314

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone?
The IUPAC name of 2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone (CID 159254777) is 2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone.
What is the SMILES notation for 2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone?
The canonical SMILES for 2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone is O=C(Cc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F)c1ccc2c(ccc[n+]2[O-])c1.O=C(Cc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)F)c1ccc2ncccc2c1.
What is the InChIKey of 2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone?
The InChIKey is KVTFTWLNYQFNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF9NO3.C21H11ClF9NO2/c22-14-7-12(19(25,20(26,27)28)21(29,30)31)8-17(35-18(23)24)13(14)9-16(33)11-3-4-15-10(6-11)2-1-5-32(15)34;22-14-7-12(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/h1-8,18H,9H2;1-8,18H,9H2.
What are the key properties of 2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone?
2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone has a molecular weight of 1047.52 g/mol, XLogP of 13.65, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone is sourced from PubChem (CID 159254777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).