2-bromo-4-fluoro-1-nitrobenzene;6-chloro-1-methylimidazo[4,5-c]pyridine;ethylboronic acid;2-ethyl-4-fluoroaniline;2-ethyl-4-fluoro-1-nitrobenzene;N-(2-ethyl-4-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-(2-ethyl-4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-6-amine

C62H66BBrClF5N14O6 — CID 159433501

IUPAC2-bromo-4-fluoro-1-nitrobenzene;6-chloro-1-methylimidazo[4,5-c]pyridine;ethylboronic acid;2-ethyl-4-fluoroaniline;2-ethyl-4-fluoro-1-nitrobenzene;N-(2-ethyl-4-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-(2-ethyl-4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-6-amine
SMILESCCB(O)O.CCc1cc(F)ccc1N.CCc1cc(F)ccc1N(C)c1cc2c(cn1)ncn2C.CCc1cc(F)ccc1Nc1cc2c(cn1)ncn2C.CCc1cc(F)ccc1[N+](=O)[O-].Cn1cnc2cnc(Cl)cc21.O=[N+]([O-])c1ccc(F)cc1Br
InChIInChI=1S/C16H17FN4.C15H15FN4.C8H8FNO2.C8H10FN.C7H6ClN3.C6H3BrFNO2.C2H7BO2/c1-4-11-7-12(17)5-6-14(11)21(3)16-8-15-13(9-18-16)19-10-20(15)2;1-3-10-6-11(16)4-5-12(10)19-15-7-14-13(8-17-15)18-9-20(14)2;1-2-6-5-7(9)3-4-8(6)10(11)12;1-2-6-5-7(9)3-4-8(6)10;1-11-4-10-5-3-9-7(8)2-6(5)11;7-5-3-4(8)1-2-6(5)9(10)11;1-2-3(4)5/h5-10H,4H2,1-3H3;4-9H,3H2,1-2H3,(H,17,19);3-5H,2H2,1H3;3-5H,2,10H2,1H3;2-4H,1H3;1-3H;4-5H,2H2,1H3
InChIKeyLRGVZVZSXBZBSL-UHFFFAOYSA-N
MW1324.46 g/mol
LogP14.71
Rot. Bonds11

About 2-bromo-4-fluoro-1-nitrobenzene;6-chloro-1-methylimidazo[4,5-c]pyridine;ethylboronic acid;2-ethyl-4-fluoroaniline;2-ethyl-4-fluoro-1-nitrobenzene;N-(2-ethyl-4-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-(2-ethyl-4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-6-amine

2-bromo-4-fluoro-1-nitrobenzene;6-chloro-1-methylimidazo[4,5-c]pyridine;ethylboronic acid;2-ethyl-4-fluoroaniline;2-ethyl-4-fluoro-1-nitrobenzene;N-(2-ethyl-4-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-(2-ethyl-4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-6-amine (PubChem CID 159433501) has the molecular formula C62H66BBrClF5N14O6 and a molecular weight of 1324.46 g/mol. Its IUPAC name is 2-bromo-4-fluoro-1-nitrobenzene;6-chloro-1-methylimidazo[4,5-c]pyridine;ethylboronic acid;2-ethyl-4-fluoroaniline;2-ethyl-4-fluoro-1-nitrobenzene;N-(2-ethyl-4-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-(2-ethyl-4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-6-amine.

Molecular Properties

Compound Name2-bromo-4-fluoro-1-nitrobenzene;6-chloro-1-methylimidazo[4,5-c]pyridine;ethylboronic acid;2-ethyl-4-fluoroaniline;2-ethyl-4-fluoro-1-nitrobenzene;N-(2-ethyl-4-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-(2-ethyl-4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-6-amine
PubChem CID159433501
Molecular FormulaC62H66BBrClF5N14O6
Molecular Weight1324.46 g/mol
Exact Mass1322.42
IUPAC Name2-bromo-4-fluoro-1-nitrobenzene;6-chloro-1-methylimidazo[4,5-c]pyridine;ethylboronic acid;2-ethyl-4-fluoroaniline;2-ethyl-4-fluoro-1-nitrobenzene;N-(2-ethyl-4-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-(2-ethyl-4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-6-amine
SMILESCCB(O)O.CCc1cc(F)ccc1N.CCc1cc(F)ccc1N(C)c1cc2c(cn1)ncn2C.CCc1cc(F)ccc1Nc1cc2c(cn1)ncn2C.CCc1cc(F)ccc1[N+](=O)[O-].Cn1cnc2cnc(Cl)cc21.O=[N+]([O-])c1ccc(F)cc1Br
InChIInChI=1S/C16H17FN4.C15H15FN4.C8H8FNO2.C8H10FN.C7H6ClN3.C6H3BrFNO2.C2H7BO2/c1-4-11-7-12(17)5-6-14(11)21(3)16-8-15-13(9-18-16)19-10-20(15)2;1-3-10-6-11(16)4-5-12(10)19-15-7-14-13(8-17-15)18-9-20(14)2;1-2-6-5-7(9)3-4-8(6)10(11)12;1-2-6-5-7(9)3-4-8(6)10;1-11-4-10-5-3-9-7(8)2-6(5)11;7-5-3-4(8)1-2-6(5)9(10)11;1-2-3(4)5/h5-10H,4H2,1-3H3;4-9H,3H2,1-2H3,(H,17,19);3-5H,2H2,1H3;3-5H,2,10H2,1H3;2-4H,1H3;1-3H;4-5H,2H2,1H3
InChIKeyLRGVZVZSXBZBSL-UHFFFAOYSA-N
XLogP14.71
TPSA260.16 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001324.46
LogP ≤ 514.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-methyl-2-nitrobenzene;6-(2-methylbenzimidazol-1-yl)-N-[3-nitro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;1-N-[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]-4-(trifluoromethyl)benzene-1,3-diamine
CID 158763301
3-(6-chloro-4-nitro-2-pyridinyl)-6-fluoro-2-methylimidazo[1,2-a]pyridine;2,6-dichloro-4-nitropyridine;6-fluoro-2,3-dimethylimidazo[1,2-a]pyridine;6-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine;4-methylaniline
CID 158781042
1-benzyl-2-butyl-5-hydroxyimidazo[4,5-c]pyridin-5-ium;1-benzyl-2-butylimidazo[4,5-c]pyridin-4-amine;1-benzyl-2-butylimidazo[4,5-c]pyridine;N-benzyl-3-nitropyridin-4-amine;4-N-benzylpyridine-3,4-diamine;4-chloro-3-nitropyridine
CID 157383557
N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(3-chloro-4-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(1-phenylethyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 158178396
4-bromo-2-fluoroaniline;6-chloro-1-methylimidazo[4,5-c]pyridine;4-(cyclohexen-1-yl)-2-fluoroaniline;N-[4-(cyclohexen-1-yl)-2-fluorophenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-[4-(cyclohexen-1-yl)-2-fluorophenyl]-1-methylimidazo[4,5-c]pyridin-6-amine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-(4-cyclohexyl-2-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine
CID 158590430
3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-[(1R)-1-phenylethyl]pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(1R)-1-phenylethyl]pyrimidine-4,5-diamine;(1R)-1-phenylethanamine
CID 160016873
3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-[(1S)-1-phenylethyl]pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(1S)-1-phenylethyl]pyrimidine-4,5-diamine;(1S)-1-phenylethanamine
CID 160016874

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-1-nitrobenzene;6-chloro-1-methylimidazo[4,5-c]pyridine;ethylboronic acid;2-ethyl-4-fluoroaniline;2-ethyl-4-fluoro-1-nitrobenzene;N-(2-ethyl-4-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-(2-ethyl-4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-6-amine?
The IUPAC name of 2-bromo-4-fluoro-1-nitrobenzene;6-chloro-1-methylimidazo[4,5-c]pyridine;ethylboronic acid;2-ethyl-4-fluoroaniline;2-ethyl-4-fluoro-1-nitrobenzene;N-(2-ethyl-4-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-(2-ethyl-4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-6-amine (CID 159433501) is 2-bromo-4-fluoro-1-nitrobenzene;6-chloro-1-methylimidazo[4,5-c]pyridine;ethylboronic acid;2-ethyl-4-fluoroaniline;2-ethyl-4-fluoro-1-nitrobenzene;N-(2-ethyl-4-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-(2-ethyl-4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-6-amine.
What is the SMILES notation for 2-bromo-4-fluoro-1-nitrobenzene;6-chloro-1-methylimidazo[4,5-c]pyridine;ethylboronic acid;2-ethyl-4-fluoroaniline;2-ethyl-4-fluoro-1-nitrobenzene;N-(2-ethyl-4-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-(2-ethyl-4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-6-amine?
The canonical SMILES for 2-bromo-4-fluoro-1-nitrobenzene;6-chloro-1-methylimidazo[4,5-c]pyridine;ethylboronic acid;2-ethyl-4-fluoroaniline;2-ethyl-4-fluoro-1-nitrobenzene;N-(2-ethyl-4-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-(2-ethyl-4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-6-amine is CCB(O)O.CCc1cc(F)ccc1N.CCc1cc(F)ccc1N(C)c1cc2c(cn1)ncn2C.CCc1cc(F)ccc1Nc1cc2c(cn1)ncn2C.CCc1cc(F)ccc1[N+](=O)[O-].Cn1cnc2cnc(Cl)cc21.O=[N+]([O-])c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-1-nitrobenzene;6-chloro-1-methylimidazo[4,5-c]pyridine;ethylboronic acid;2-ethyl-4-fluoroaniline;2-ethyl-4-fluoro-1-nitrobenzene;N-(2-ethyl-4-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-(2-ethyl-4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-6-amine?
The InChIKey is LRGVZVZSXBZBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4.C15H15FN4.C8H8FNO2.C8H10FN.C7H6ClN3.C6H3BrFNO2.C2H7BO2/c1-4-11-7-12(17)5-6-14(11)21(3)16-8-15-13(9-18-16)19-10-20(15)2;1-3-10-6-11(16)4-5-12(10)19-15-7-14-13(8-17-15)18-9-20(14)2;1-2-6-5-7(9)3-4-8(6)10(11)12;1-2-6-5-7(9)3-4-8(6)10;1-11-4-10-5-3-9-7(8)2-6(5)11;7-5-3-4(8)1-2-6(5)9(10)11;1-2-3(4)5/h5-10H,4H2,1-3H3;4-9H,3H2,1-2H3,(H,17,19);3-5H,2H2,1H3;3-5H,2,10H2,1H3;2-4H,1H3;1-3H;4-5H,2H2,1H3.
What are the key properties of 2-bromo-4-fluoro-1-nitrobenzene;6-chloro-1-methylimidazo[4,5-c]pyridine;ethylboronic acid;2-ethyl-4-fluoroaniline;2-ethyl-4-fluoro-1-nitrobenzene;N-(2-ethyl-4-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-(2-ethyl-4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-6-amine?
2-bromo-4-fluoro-1-nitrobenzene;6-chloro-1-methylimidazo[4,5-c]pyridine;ethylboronic acid;2-ethyl-4-fluoroaniline;2-ethyl-4-fluoro-1-nitrobenzene;N-(2-ethyl-4-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-(2-ethyl-4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-6-amine has a molecular weight of 1324.46 g/mol, XLogP of 14.71, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-1-nitrobenzene;6-chloro-1-methylimidazo[4,5-c]pyridine;ethylboronic acid;2-ethyl-4-fluoroaniline;2-ethyl-4-fluoro-1-nitrobenzene;N-(2-ethyl-4-fluorophenyl)-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-(2-ethyl-4-fluorophenyl)-1-methylimidazo[4,5-c]pyridin-6-amine is sourced from PubChem (CID 159433501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).