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

C34H27BCl3F6N5O3 — CID 172958602

IUPAC5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethyl)phenyl]boronic acid
SMILESC/C=N/O.Cc1nc2cccc(Cl)c2nc1-c1ccccc1C(F)(F)F.Cc1nc2cccc(Cl)c2nc1Cl.OB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H10ClF3N2.C9H6Cl2N2.C7H6BF3O2.C2H5NO/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;1-2-3-4/h2-8H,1H3;2-4H,1H3;1-4,12-13H;2,4H,1H3/b;;;3-2+
InChIKeyNSXYEQLGVNJEOG-NFQZDYBZSA-N
MW784.78 g/mol
LogP9.37
Rot. Bonds2

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

5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 172958602) has the molecular formula C34H27BCl3F6N5O3 and a molecular weight of 784.78 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethyl)phenyl]boronic acid
PubChem CID172958602
Molecular FormulaC34H27BCl3F6N5O3
Molecular Weight784.78 g/mol
Exact Mass783.12
IUPAC Name5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethyl)phenyl]boronic acid
SMILESC/C=N/O.Cc1nc2cccc(Cl)c2nc1-c1ccccc1C(F)(F)F.Cc1nc2cccc(Cl)c2nc1Cl.OB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H10ClF3N2.C9H6Cl2N2.C7H6BF3O2.C2H5NO/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;1-2-3-4/h2-8H,1H3;2-4H,1H3;1-4,12-13H;2,4H,1H3/b;;;3-2+
InChIKeyNSXYEQLGVNJEOG-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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethyl)phenyl]boronic acid (CID 172958602) is 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;(NE)-N-ethylidenehydroxylamine;[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;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethyl)phenyl]boronic acid is C/C=N/O.Cc1nc2cccc(Cl)c2nc1-c1ccccc1C(F)(F)F.Cc1nc2cccc(Cl)c2nc1Cl.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;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is NSXYEQLGVNJEOG-NFQZDYBZSA-N. The full InChI is InChI=1S/C16H10ClF3N2.C9H6Cl2N2.C7H6BF3O2.C2H5NO/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;1-2-3-4/h2-8H,1H3;2-4H,1H3;1-4,12-13H;2,4H,1H3/b;;;3-2+.
What are the key properties of 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethyl)phenyl]boronic acid?
5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethyl)phenyl]boronic acid 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 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 172958602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).