2-chloro-6-methylquinoline;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylquinoline;2-(4-fluorophenyl)quinolin-6-amine;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline;6-nitroquinoline;quinolin-6-amine

C85H69BClF3N10O5 — CID 161267761

IUPAC2-chloro-6-methylquinoline;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylquinoline;2-(4-fluorophenyl)quinolin-6-amine;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline;6-nitroquinoline;quinolin-6-amine
SMILESCc1ccc2c(ccc[n+]2[O-])c1.Cc1ccc2nc(-c3ccc(F)cc3)ccc2c1.Cc1ccc2nc(Cl)ccc2c1.Cc1ccc2ncccc2c1.Nc1ccc2nc(-c3ccc(F)cc3)ccc2c1.Nc1ccc2ncccc2c1.O=[N+]([O-])c1ccc2ncccc2c1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C16H12FN.C15H11FN2.C10H8ClN.C10H9NO.C10H9N.C9H6N2O2.C9H8N2.C6H6BFO2/c1-11-2-8-16-13(10-11)5-9-15(18-16)12-3-6-14(17)7-4-12;16-12-4-1-10(2-5-12)14-7-3-11-9-13(17)6-8-15(11)18-14;1-7-2-4-9-8(6-7)3-5-10(11)12-9;1-8-4-5-10-9(7-8)3-2-6-11(10)12;1-8-4-5-10-9(7-8)3-2-6-11-10;12-11(13)8-3-4-9-7(6-8)2-1-5-10-9;10-8-3-4-9-7(6-8)2-1-5-11-9;8-6-3-1-5(2-4-6)7(9)10/h2-10H,1H3;1-9H,17H2;2-6H,1H3;2-7H,1H3;2-7H,1H3;1-6H;1-6H,10H2;1-4,9-10H
InChIKeyVDKKBTDOXIXMDY-UHFFFAOYSA-N
MW1413.81 g/mol
LogP18.96
Rot. Bonds4

About 2-chloro-6-methylquinoline;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylquinoline;2-(4-fluorophenyl)quinolin-6-amine;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline;6-nitroquinoline;quinolin-6-amine

2-chloro-6-methylquinoline;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylquinoline;2-(4-fluorophenyl)quinolin-6-amine;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline;6-nitroquinoline;quinolin-6-amine (PubChem CID 161267761) has the molecular formula C85H69BClF3N10O5 and a molecular weight of 1413.81 g/mol. Its IUPAC name is 2-chloro-6-methylquinoline;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylquinoline;2-(4-fluorophenyl)quinolin-6-amine;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline;6-nitroquinoline;quinolin-6-amine.

Molecular Properties

Compound Name2-chloro-6-methylquinoline;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylquinoline;2-(4-fluorophenyl)quinolin-6-amine;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline;6-nitroquinoline;quinolin-6-amine
PubChem CID161267761
Molecular FormulaC85H69BClF3N10O5
Molecular Weight1413.81 g/mol
Exact Mass1412.52
IUPAC Name2-chloro-6-methylquinoline;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylquinoline;2-(4-fluorophenyl)quinolin-6-amine;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline;6-nitroquinoline;quinolin-6-amine
SMILESCc1ccc2c(ccc[n+]2[O-])c1.Cc1ccc2nc(-c3ccc(F)cc3)ccc2c1.Cc1ccc2nc(Cl)ccc2c1.Cc1ccc2ncccc2c1.Nc1ccc2nc(-c3ccc(F)cc3)ccc2c1.Nc1ccc2ncccc2c1.O=[N+]([O-])c1ccc2ncccc2c1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C16H12FN.C15H11FN2.C10H8ClN.C10H9NO.C10H9N.C9H6N2O2.C9H8N2.C6H6BFO2/c1-11-2-8-16-13(10-11)5-9-15(18-16)12-3-6-14(17)7-4-12;16-12-4-1-10(2-5-12)14-7-3-11-9-13(17)6-8-15(11)18-14;1-7-2-4-9-8(6-7)3-5-10(11)12-9;1-8-4-5-10-9(7-8)3-2-6-11(10)12;1-8-4-5-10-9(7-8)3-2-6-11-10;12-11(13)8-3-4-9-7(6-8)2-1-5-10-9;10-8-3-4-9-7(6-8)2-1-5-11-9;8-6-3-1-5(2-4-6)7(9)10/h2-10H,1H3;1-9H,17H2;2-6H,1H3;2-7H,1H3;2-7H,1H3;1-6H;1-6H,10H2;1-4,9-10H
InChIKeyVDKKBTDOXIXMDY-UHFFFAOYSA-N
XLogP18.96
TPSA239.92 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001413.81
LogP ≤ 518.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-chloro-6-methylquinoline;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylquinoline;2-(4-fluorophenyl)quinolin-6-amine;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline;6-nitroquinoline;quinolin-6-amine with MolForge

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Related Compounds

1-Chloro-4-ethylbenzene;ethane;2-ethylaniline;3-ethylaniline;ethylbenzene;2-ethylbenzonitrile;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene;bis(prop-1-ene)
CID 159969006
1-Chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;ethylbenzene;2-ethylbenzonitrile;1-ethyl-2-fluorobenzene;1-ethyl-3-fluorobenzene;1-ethyl-4-fluorobenzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;1-ethyl-2-methylbenzene;1-ethyl-3-methylbenzene;1-ethyl-4-methylbenzene;2-ethylnaphthalene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;1-ethyl-2,3,4,5-tetrafluoro-6-methylbenzene;1-ethyl-2-(trifluoromethyl)benzene;1-ethyl-3,4,5-trifluoro-2-methylbenzene;3-ethyl-1,2,5-trifluoro-4-methylbenzene;4-ethyl-1,2,3-trifluoro-5-methylbenzene
CID 161829353
N-[1-[(2-aminophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine;N-[1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine;N-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine;N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine;N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]isoquinolin-5-amine;N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]isoquinolin-5-amine;N-[1-(pyridin-4-ylmethyl)piperidin-3-yl]isoquinolin-5-amine
CID 157061064
Hydroxylamine;methane;bis(8-methylisoquinolin-5-amine);bis(8-methyl-5-nitroisoquinoline);5-nitroisoquinolin-8-amine;5-nitroisoquinoline;hydroxide
CID 157068190
2-chloro-N,N-diethylquinolin-6-amine;2-chloroquinolin-6-amine;N,N-diethyl-2-(6-fluoro-3-pyridinyl)quinolin-6-amine;(6-fluoro-3-pyridinyl)boronic acid
CID 157243087
4-[5-Chloro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;4-[2-(3,4-difluorophenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline;4-[5-fluoro-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline;bis(4-[2-(4-fluoro-3-methylphenyl)-5-methyl-3-pyridinyl]-2-methanimidoylaniline)
CID 157294941
1-Chloro-5-fluoroisoquinoline;5-fluoro-2-hydroxyisoquinolin-2-ium;5-fluoroisoquinoline;hydrogen peroxide;isoquinolin-5-amine;5-methylisoquinoline;phosphoryl trichloride
CID 157544775
acridine-3,9-diamine;carbon dioxide;7-chloro-N-(4-fluorophenyl)quinolin-4-amine;9-chloro-3-nitrosoacridine;N-(4-fluorophenyl)quinolin-4-amine;3-nitro-N-phenylaniline;N-phenylquinolin-4-amine;quinolin-4-amine;hydrochloride
CID 158114639
2-chloro-N,N-diethylquinolin-6-amine;2-chloroquinolin-6-amine;N,N-diethyl-2-(6-fluoro-3-pyridinyl)quinolin-6-amine;(4-fluorophenyl)boronic acid
CID 158133817
2-(4-amino-3-fluorophenyl)-N,N-dimethylquinolin-6-amine;tert-butyl N-[4-[6-(dimethylamino)quinolin-2-yl]-2-fluorophenyl]carbamate;tert-butyl N-[2-fluoro-4-[6-[formyl(methyl)amino]quinolin-2-yl]phenyl]carbamate;N-(2-chloroquinolin-6-yl)-N-methylformamide;[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;N-(1-hydroxyquinolin-1-ium-6-yl)-N-methylformamide;N-methyl-N-quinolin-6-ylformamide
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2-[(4-Aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;bis(4-[(4-nitro-2-pyridinyl)methyl]aniline)
CID 159030511
4-Chloro-2,6-di(phenanthren-9-yl)benzo[h]quinoline;2,6-di(phenanthren-9-yl)-4-pyridin-4-ylbenzo[h]quinoline;methane;pyridin-4-ylboronic acid
CID 159127332

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methylquinoline;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylquinoline;2-(4-fluorophenyl)quinolin-6-amine;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline;6-nitroquinoline;quinolin-6-amine?
The IUPAC name of 2-chloro-6-methylquinoline;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylquinoline;2-(4-fluorophenyl)quinolin-6-amine;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline;6-nitroquinoline;quinolin-6-amine (CID 161267761) is 2-chloro-6-methylquinoline;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylquinoline;2-(4-fluorophenyl)quinolin-6-amine;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline;6-nitroquinoline;quinolin-6-amine.
What is the SMILES notation for 2-chloro-6-methylquinoline;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylquinoline;2-(4-fluorophenyl)quinolin-6-amine;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline;6-nitroquinoline;quinolin-6-amine?
The canonical SMILES for 2-chloro-6-methylquinoline;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylquinoline;2-(4-fluorophenyl)quinolin-6-amine;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline;6-nitroquinoline;quinolin-6-amine is Cc1ccc2c(ccc[n+]2[O-])c1.Cc1ccc2nc(-c3ccc(F)cc3)ccc2c1.Cc1ccc2nc(Cl)ccc2c1.Cc1ccc2ncccc2c1.Nc1ccc2nc(-c3ccc(F)cc3)ccc2c1.Nc1ccc2ncccc2c1.O=[N+]([O-])c1ccc2ncccc2c1.OB(O)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-6-methylquinoline;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylquinoline;2-(4-fluorophenyl)quinolin-6-amine;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline;6-nitroquinoline;quinolin-6-amine?
The InChIKey is VDKKBTDOXIXMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN.C15H11FN2.C10H8ClN.C10H9NO.C10H9N.C9H6N2O2.C9H8N2.C6H6BFO2/c1-11-2-8-16-13(10-11)5-9-15(18-16)12-3-6-14(17)7-4-12;16-12-4-1-10(2-5-12)14-7-3-11-9-13(17)6-8-15(11)18-14;1-7-2-4-9-8(6-7)3-5-10(11)12-9;1-8-4-5-10-9(7-8)3-2-6-11(10)12;1-8-4-5-10-9(7-8)3-2-6-11-10;12-11(13)8-3-4-9-7(6-8)2-1-5-10-9;10-8-3-4-9-7(6-8)2-1-5-11-9;8-6-3-1-5(2-4-6)7(9)10/h2-10H,1H3;1-9H,17H2;2-6H,1H3;2-7H,1H3;2-7H,1H3;1-6H;1-6H,10H2;1-4,9-10H.
What are the key properties of 2-chloro-6-methylquinoline;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylquinoline;2-(4-fluorophenyl)quinolin-6-amine;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline;6-nitroquinoline;quinolin-6-amine?
2-chloro-6-methylquinoline;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylquinoline;2-(4-fluorophenyl)quinolin-6-amine;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline;6-nitroquinoline;quinolin-6-amine has a molecular weight of 1413.81 g/mol, XLogP of 18.96, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methylquinoline;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-6-methylquinoline;2-(4-fluorophenyl)quinolin-6-amine;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline;6-nitroquinoline;quinolin-6-amine is sourced from PubChem (CID 161267761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).