3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;2-hydroxyacetonitrile;(2-methylphenyl)boronic acid

C35H28BCl2F6N5O3 — CID 160874739

IUPAC3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;2-hydroxyacetonitrile;(2-methylphenyl)boronic acid
SMILESCc1ccccc1B(O)O.Cc1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl.Cc1nc2cccc(C(F)(F)F)c2nc1Cl.N#CCO
InChIInChI=1S/C16H10ClF3N2.C10H6ClF3N2.C7H9BO2.C2H3NO/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;1-6-4-2-3-5-7(6)8(9)10;3-1-2-4/h2-8H,1H3;2-4H,1H3;2-5,9-10H,1H3;4H,2H2
InChIKeySMFVHZFOKHACTD-UHFFFAOYSA-N
MW762.35 g/mol
LogP8.06
Rot. Bonds2

About 3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;2-hydroxyacetonitrile;(2-methylphenyl)boronic acid

3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;2-hydroxyacetonitrile;(2-methylphenyl)boronic acid (PubChem CID 160874739) has the molecular formula C35H28BCl2F6N5O3 and a molecular weight of 762.35 g/mol. Its IUPAC name is 3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;2-hydroxyacetonitrile;(2-methylphenyl)boronic acid.

Molecular Properties

Compound Name3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;2-hydroxyacetonitrile;(2-methylphenyl)boronic acid
PubChem CID160874739
Molecular FormulaC35H28BCl2F6N5O3
Molecular Weight762.35 g/mol
Exact Mass761.16
IUPAC Name3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;2-hydroxyacetonitrile;(2-methylphenyl)boronic acid
SMILESCc1ccccc1B(O)O.Cc1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl.Cc1nc2cccc(C(F)(F)F)c2nc1Cl.N#CCO
InChIInChI=1S/C16H10ClF3N2.C10H6ClF3N2.C7H9BO2.C2H3NO/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;1-6-4-2-3-5-7(6)8(9)10;3-1-2-4/h2-8H,1H3;2-4H,1H3;2-5,9-10H,1H3;4H,2H2
InChIKeySMFVHZFOKHACTD-UHFFFAOYSA-N
XLogP8.06
TPSA136.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.35
LogP ≤ 58.06
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;2-hydroxyacetonitrile;(2-methylphenyl)boronic acid?
The IUPAC name of 3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;2-hydroxyacetonitrile;(2-methylphenyl)boronic acid (CID 160874739) is 3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;2-hydroxyacetonitrile;(2-methylphenyl)boronic acid.
What is the SMILES notation for 3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;2-hydroxyacetonitrile;(2-methylphenyl)boronic acid?
The canonical SMILES for 3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;2-hydroxyacetonitrile;(2-methylphenyl)boronic acid is Cc1ccccc1B(O)O.Cc1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl.Cc1nc2cccc(C(F)(F)F)c2nc1Cl.N#CCO.
What is the InChIKey of 3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;2-hydroxyacetonitrile;(2-methylphenyl)boronic acid?
The InChIKey is SMFVHZFOKHACTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2.C10H6ClF3N2.C7H9BO2.C2H3NO/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;1-6-4-2-3-5-7(6)8(9)10;3-1-2-4/h2-8H,1H3;2-4H,1H3;2-5,9-10H,1H3;4H,2H2.
What are the key properties of 3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;2-hydroxyacetonitrile;(2-methylphenyl)boronic acid?
3-chloro-2-methyl-5-(trifluoromethyl)quinoxaline;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;2-hydroxyacetonitrile;(2-methylphenyl)boronic acid has a molecular weight of 762.35 g/mol, XLogP of 8.06, 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;3-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)quinoxaline;2-hydroxyacetonitrile;(2-methylphenyl)boronic acid is sourced from PubChem (CID 160874739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).