5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;2-hydroxyacetonitrile;[2-(trifluoromethyl)phenyl]boronic acid

C34H25BCl3F6N5O3 — CID 159233383

IUPAC5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;2-hydroxyacetonitrile;[2-(trifluoromethyl)phenyl]boronic acid
SMILESCc1nc2cccc(Cl)c2nc1-c1ccccc1C(F)(F)F.Cc1nc2cccc(Cl)c2nc1Cl.N#CCO.OB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H10ClF3N2.C9H6Cl2N2.C7H6BF3O2.C2H3NO/c1-9-14(10-5-2-3-6-11(10)16(18,19)20)22-15-12(17)7-4-8-13(15)21-9;1-5-9(11)13-8-6(10)3-2-4-7(8)12-5;9-7(10,11)5-3-1-2-4-6(5)8(12)13;3-1-2-4/h2-8H,1H3;2-4H,1H3;1-4,12-13H;4H,2H2
InChIKeyKTEFRDWDHGAMPW-UHFFFAOYSA-N
MW782.76 g/mol
LogP8.41
Rot. Bonds2

About 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;2-hydroxyacetonitrile;[2-(trifluoromethyl)phenyl]boronic acid

5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;2-hydroxyacetonitrile;[2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 159233383) has the molecular formula C34H25BCl3F6N5O3 and a molecular weight of 782.76 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;2-hydroxyacetonitrile;[2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;2-hydroxyacetonitrile;[2-(trifluoromethyl)phenyl]boronic acid
PubChem CID159233383
Molecular FormulaC34H25BCl3F6N5O3
Molecular Weight782.76 g/mol
Exact Mass781.10
IUPAC Name5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;2-hydroxyacetonitrile;[2-(trifluoromethyl)phenyl]boronic acid
SMILESCc1nc2cccc(Cl)c2nc1-c1ccccc1C(F)(F)F.Cc1nc2cccc(Cl)c2nc1Cl.N#CCO.OB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H10ClF3N2.C9H6Cl2N2.C7H6BF3O2.C2H3NO/c1-9-14(10-5-2-3-6-11(10)16(18,19)20)22-15-12(17)7-4-8-13(15)21-9;1-5-9(11)13-8-6(10)3-2-4-7(8)12-5;9-7(10,11)5-3-1-2-4-6(5)8(12)13;3-1-2-4/h2-8H,1H3;2-4H,1H3;1-4,12-13H;4H,2H2
InChIKeyKTEFRDWDHGAMPW-UHFFFAOYSA-N
XLogP8.41
TPSA136.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.76
LogP ≤ 58.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;N-ethylmethanimine;oxo-[2-(trifluoromethyl)phenyl]borane
CID 158145626
3-Chloro-2-methyl-5-(trifluoromethyl)quinoxaline;(2-chlorophenyl)boronic acid;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;2-hydroxyacetonitrile
CID 160167998
3-Chloro-2-methyl-5-(trifluoromethyl)quinoxaline;(2-chlorophenyl)boronic acid;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline
CID 160471883
3-Chloro-2-methyl-5-(trifluoromethyl)quinoxaline;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;2-hydroxyacetonitrile;(2-methylphenyl)boronic acid
CID 160874739
2-(Bromomethyl)-5-chloro-3-[2-(trifluoromethyl)phenyl]quinoxaline;[5-chloro-3-[2-(trifluoromethyl)phenyl]quinoxalin-2-yl]methanamine
CID 161855966
5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethyl)phenyl]boronic acid
CID 172958602
3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;(2-chlorophenyl)boronic acid;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;(NE)-N-ethylidenehydroxylamine
CID 172974582
5-chloro-2-(3-fluorophenyl)-3-propan-2-ylquinoxaline;5-chloro-3-(3-fluorophenyl)-2-propan-2-ylquinoxaline;2,5-dichloro-3-propan-2-ylquinoxaline;3,5-dichloro-2-propan-2-ylquinoxaline;N-ethylmethanimine;(3-fluorophenyl)boronic acid
CID 157298899
5-Chloro-3-(3-fluorophenyl)-2-methylquinoxaline;3,5-dichloro-2-methylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile
CID 157398754
5-Chloro-2-(3-fluorophenyl)-3-propan-2-ylquinoxaline;5-chloro-3-(3-fluorophenyl)-2-propan-2-ylquinoxaline;2,5-dichloro-3-propan-2-ylquinoxaline;3,5-dichloro-2-propan-2-ylquinoxaline;(3-fluorophenyl)boronic acid;2-hydroxyacetonitrile
CID 158712218
2-Chloro-3-methylquinoxaline;(3,5-dichlorophenyl)boronic acid;2-(3,5-dichlorophenyl)-3-methylquinoxaline
CID 159414188
5-Chloro-3-(2-chloro-5-fluorophenyl)-2-methylquinoxaline;(2-chloro-5-fluorophenyl)boronic acid;3,5-dichloro-2-methylquinoxaline;2-hydroxyacetonitrile
CID 160309550

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;2-hydroxyacetonitrile;[2-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;2-hydroxyacetonitrile;[2-(trifluoromethyl)phenyl]boronic acid (CID 159233383) is 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;2-hydroxyacetonitrile;[2-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;2-hydroxyacetonitrile;[2-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;2-hydroxyacetonitrile;[2-(trifluoromethyl)phenyl]boronic acid is Cc1nc2cccc(Cl)c2nc1-c1ccccc1C(F)(F)F.Cc1nc2cccc(Cl)c2nc1Cl.N#CCO.OB(O)c1ccccc1C(F)(F)F.
What is the InChIKey of 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;2-hydroxyacetonitrile;[2-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is KTEFRDWDHGAMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2.C9H6Cl2N2.C7H6BF3O2.C2H3NO/c1-9-14(10-5-2-3-6-11(10)16(18,19)20)22-15-12(17)7-4-8-13(15)21-9;1-5-9(11)13-8-6(10)3-2-4-7(8)12-5;9-7(10,11)5-3-1-2-4-6(5)8(12)13;3-1-2-4/h2-8H,1H3;2-4H,1H3;1-4,12-13H;4H,2H2.
What are the key properties of 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;2-hydroxyacetonitrile;[2-(trifluoromethyl)phenyl]boronic acid?
5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;2-hydroxyacetonitrile;[2-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 782.76 g/mol, XLogP of 8.41, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;2-hydroxyacetonitrile;[2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 159233383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).