3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;(2-chlorophenyl)boronic acid;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;(NE)-N-ethylidenehydroxylamine

C34H27BCl3F6N5O3 — CID 172974582

IUPAC3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;(2-chlorophenyl)boronic acid;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;(NE)-N-ethylidenehydroxylamine
SMILESC/C=N/O.Cc1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl.Cc1nc2cccc(C(F)(F)F)c2nc1Cl.OB(O)c1ccccc1Cl
InChIInChI=1S/C16H10ClF3N2.C10H6ClF3N2.C6H6BClO2.C2H5NO/c1-9-14(10-5-2-3-7-12(10)17)22-15-11(16(18,19)20)6-4-8-13(15)21-9;1-5-9(11)16-8-6(10(12,13)14)3-2-4-7(8)15-5;8-6-4-2-1-3-5(6)7(9)10;1-2-3-4/h2-8H,1H3;2-4H,1H3;1-4,9-10H;2,4H,1H3/b;;;3-2+
InChIKeyKVTJTSALJREMNT-NFQZDYBZSA-N
MW784.78 g/mol
LogP9.37
Rot. Bonds2

About 3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;(2-chlorophenyl)boronic acid;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;(NE)-N-ethylidenehydroxylamine

3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;(2-chlorophenyl)boronic acid;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;(NE)-N-ethylidenehydroxylamine (PubChem CID 172974582) has the molecular formula C34H27BCl3F6N5O3 and a molecular weight of 784.78 g/mol. Its IUPAC name is 3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;(2-chlorophenyl)boronic acid;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;(NE)-N-ethylidenehydroxylamine.

Molecular Properties

Compound Name3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;(2-chlorophenyl)boronic acid;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;(NE)-N-ethylidenehydroxylamine
PubChem CID172974582
Molecular FormulaC34H27BCl3F6N5O3
Molecular Weight784.78 g/mol
Exact Mass783.12
IUPAC Name3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;(2-chlorophenyl)boronic acid;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;(NE)-N-ethylidenehydroxylamine
SMILESC/C=N/O.Cc1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl.Cc1nc2cccc(C(F)(F)F)c2nc1Cl.OB(O)c1ccccc1Cl
InChIInChI=1S/C16H10ClF3N2.C10H6ClF3N2.C6H6BClO2.C2H5NO/c1-9-14(10-5-2-3-7-12(10)17)22-15-11(16(18,19)20)6-4-8-13(15)21-9;1-5-9(11)16-8-6(10(12,13)14)3-2-4-7(8)15-5;8-6-4-2-1-3-5(6)7(9)10;1-2-3-4/h2-8H,1H3;2-4H,1H3;1-4,9-10H;2,4H,1H3/b;;;3-2+
InChIKeyKVTJTSALJREMNT-NFQZDYBZSA-N
XLogP9.37
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.78
LogP ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;2-hydroxyacetonitrile;[2-(trifluoromethyl)phenyl]boronic acid
CID 159233383
2-(1-bromoethyl)-3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxaline
CID 174610031
2-(bromomethyl)-5-chloro-3-[2-(trifluoromethyl)phenyl]quinoxaline;5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione
CID 158099881
2-[2-chloro-5-(2-methylsulfonylphenoxy)phenyl]-3-methyl-5-(trifluoromethyl)quinoxaline
CID 59321603
5-chloro-3-(2-chlorophenyl)-N-methylquinoxalin-2-amine
CID 174610026
2-methyl-3-[2-methyl-5-(trifluoromethyl)quinolin-3-yl]quinolin-8-ol
CID 152674149
8-chloro-2-(2-chlorophenyl)-3-methoxyquinoline;2,8-dichloro-3-methoxyquinoline
CID 160951827
2-(2-chlorophenyl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
CID 3991118
2-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]-5-phenylbenzamide
CID 67363402
3-chloro-5-iodo-2-methylquinoxaline
CID 133059926
(2-chlorophenyl)-methoxyborinic acid
CID 90464358
4-chloro-2,3-dimethyl-6-[2-(trifluoromethyl)phenyl]pyridine
CID 123435575

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;(2-chlorophenyl)boronic acid;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;(NE)-N-ethylidenehydroxylamine?
The IUPAC name of 3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;(2-chlorophenyl)boronic acid;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;(NE)-N-ethylidenehydroxylamine (CID 172974582) is 3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;(2-chlorophenyl)boronic acid;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;(NE)-N-ethylidenehydroxylamine.
What is the SMILES notation for 3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;(2-chlorophenyl)boronic acid;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;(NE)-N-ethylidenehydroxylamine?
The canonical SMILES for 3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;(2-chlorophenyl)boronic acid;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;(NE)-N-ethylidenehydroxylamine is C/C=N/O.Cc1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl.Cc1nc2cccc(C(F)(F)F)c2nc1Cl.OB(O)c1ccccc1Cl.
What is the InChIKey of 3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;(2-chlorophenyl)boronic acid;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;(NE)-N-ethylidenehydroxylamine?
The InChIKey is KVTJTSALJREMNT-NFQZDYBZSA-N. The full InChI is InChI=1S/C16H10ClF3N2.C10H6ClF3N2.C6H6BClO2.C2H5NO/c1-9-14(10-5-2-3-7-12(10)17)22-15-11(16(18,19)20)6-4-8-13(15)21-9;1-5-9(11)16-8-6(10(12,13)14)3-2-4-7(8)15-5;8-6-4-2-1-3-5(6)7(9)10;1-2-3-4/h2-8H,1H3;2-4H,1H3;1-4,9-10H;2,4H,1H3/b;;;3-2+.
What are the key properties of 3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;(2-chlorophenyl)boronic acid;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;(NE)-N-ethylidenehydroxylamine?
3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;(2-chlorophenyl)boronic acid;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;(NE)-N-ethylidenehydroxylamine has a molecular weight of 784.78 g/mol, XLogP of 9.37, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;(2-chlorophenyl)boronic acid;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;(NE)-N-ethylidenehydroxylamine is sourced from PubChem (CID 172974582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).