5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;N-ethylmethanimine;oxo-[2-(trifluoromethyl)phenyl]borane

C35H27BCl3F6N5O — CID 158145626

IUPAC5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;N-ethylmethanimine;oxo-[2-(trifluoromethyl)phenyl]borane
SMILESC=NCC.Cc1nc2cccc(Cl)c2nc1-c1ccccc1C(F)(F)F.Cc1nc2cccc(Cl)c2nc1Cl.O=Bc1ccccc1C(F)(F)F
InChIInChI=1S/C16H10ClF3N2.C9H6Cl2N2.C7H4BF3O.C3H7N/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;1-3-4-2/h2-8H,1H3;2-4H,1H3;1-4H;2-3H2,1H3
InChIKeyFUMCPIPGLDIXDT-UHFFFAOYSA-N
MW764.79 g/mol
LogP10.61
Rot. Bonds3

About 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;N-ethylmethanimine;oxo-[2-(trifluoromethyl)phenyl]borane

5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;N-ethylmethanimine;oxo-[2-(trifluoromethyl)phenyl]borane (PubChem CID 158145626) has the molecular formula C35H27BCl3F6N5O and a molecular weight of 764.79 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;N-ethylmethanimine;oxo-[2-(trifluoromethyl)phenyl]borane.

Molecular Properties

Compound Name5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;N-ethylmethanimine;oxo-[2-(trifluoromethyl)phenyl]borane
PubChem CID158145626
Molecular FormulaC35H27BCl3F6N5O
Molecular Weight764.79 g/mol
Exact Mass763.13
IUPAC Name5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;N-ethylmethanimine;oxo-[2-(trifluoromethyl)phenyl]borane
SMILESC=NCC.Cc1nc2cccc(Cl)c2nc1-c1ccccc1C(F)(F)F.Cc1nc2cccc(Cl)c2nc1Cl.O=Bc1ccccc1C(F)(F)F
InChIInChI=1S/C16H10ClF3N2.C9H6Cl2N2.C7H4BF3O.C3H7N/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;1-3-4-2/h2-8H,1H3;2-4H,1H3;1-4H;2-3H2,1H3
InChIKeyFUMCPIPGLDIXDT-UHFFFAOYSA-N
XLogP10.61
TPSA80.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.79
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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;N-ethylmethanimine;oxo-[2-(trifluoromethyl)phenyl]borane?
The IUPAC name of 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;N-ethylmethanimine;oxo-[2-(trifluoromethyl)phenyl]borane (CID 158145626) is 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;N-ethylmethanimine;oxo-[2-(trifluoromethyl)phenyl]borane.
What is the SMILES notation for 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;N-ethylmethanimine;oxo-[2-(trifluoromethyl)phenyl]borane?
The canonical SMILES for 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;N-ethylmethanimine;oxo-[2-(trifluoromethyl)phenyl]borane is C=NCC.Cc1nc2cccc(Cl)c2nc1-c1ccccc1C(F)(F)F.Cc1nc2cccc(Cl)c2nc1Cl.O=Bc1ccccc1C(F)(F)F.
What is the InChIKey of 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;N-ethylmethanimine;oxo-[2-(trifluoromethyl)phenyl]borane?
The InChIKey is FUMCPIPGLDIXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2.C9H6Cl2N2.C7H4BF3O.C3H7N/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;1-3-4-2/h2-8H,1H3;2-4H,1H3;1-4H;2-3H2,1H3.
What are the key properties of 5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;N-ethylmethanimine;oxo-[2-(trifluoromethyl)phenyl]borane?
5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;3,5-dichloro-2-methylquinoxaline;N-ethylmethanimine;oxo-[2-(trifluoromethyl)phenyl]borane has a molecular weight of 764.79 g/mol, XLogP of 10.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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;N-ethylmethanimine;oxo-[2-(trifluoromethyl)phenyl]borane is sourced from PubChem (CID 158145626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).