2-(bromomethyl)-5-chloro-3-[2-(trifluoromethyl)phenyl]quinoxaline;5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;1,3-dibromo-5-hydroxy-4,4-dimethylimidazolidin-2-one

C37H27Br3Cl2F6N6O2 — CID 160845135

IUPAC2-(bromomethyl)-5-chloro-3-[2-(trifluoromethyl)phenyl]quinoxaline;5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;1,3-dibromo-5-hydroxy-4,4-dimethylimidazolidin-2-one
SMILESCC1(C)C(O)N(Br)C(=O)N1Br.Cc1nc2cccc(Cl)c2nc1-c1ccccc1C(F)(F)F.FC(F)(F)c1ccccc1-c1nc2c(Cl)cccc2nc1CBr
InChIInChI=1S/C16H9BrClF3N2.C16H10ClF3N2.C5H8Br2N2O2/c17-8-13-14(9-4-1-2-5-10(9)16(19,20)21)23-15-11(18)6-3-7-12(15)22-13;1-9-14(10-5-2-3-6-11(10)16(18,19)20)22-15-12(17)7-4-8-13(15)21-9;1-5(2)3(10)8(6)4(11)9(5)7/h1-7H,8H2;2-8H,1H3;3,10H,1-2H3
InChIKeySINUPGQQJIIAGU-UHFFFAOYSA-N
MW1012.27 g/mol
LogP12.58
Rot. Bonds3

About 2-(bromomethyl)-5-chloro-3-[2-(trifluoromethyl)phenyl]quinoxaline;5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;1,3-dibromo-5-hydroxy-4,4-dimethylimidazolidin-2-one

2-(bromomethyl)-5-chloro-3-[2-(trifluoromethyl)phenyl]quinoxaline;5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;1,3-dibromo-5-hydroxy-4,4-dimethylimidazolidin-2-one (PubChem CID 160845135) has the molecular formula C37H27Br3Cl2F6N6O2 and a molecular weight of 1012.27 g/mol. Its IUPAC name is 2-(bromomethyl)-5-chloro-3-[2-(trifluoromethyl)phenyl]quinoxaline;5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;1,3-dibromo-5-hydroxy-4,4-dimethylimidazolidin-2-one.

Molecular Properties

Compound Name2-(bromomethyl)-5-chloro-3-[2-(trifluoromethyl)phenyl]quinoxaline;5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;1,3-dibromo-5-hydroxy-4,4-dimethylimidazolidin-2-one
PubChem CID160845135
Molecular FormulaC37H27Br3Cl2F6N6O2
Molecular Weight1012.27 g/mol
Exact Mass1007.90
IUPAC Name2-(bromomethyl)-5-chloro-3-[2-(trifluoromethyl)phenyl]quinoxaline;5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;1,3-dibromo-5-hydroxy-4,4-dimethylimidazolidin-2-one
SMILESCC1(C)C(O)N(Br)C(=O)N1Br.Cc1nc2cccc(Cl)c2nc1-c1ccccc1C(F)(F)F.FC(F)(F)c1ccccc1-c1nc2c(Cl)cccc2nc1CBr
InChIInChI=1S/C16H9BrClF3N2.C16H10ClF3N2.C5H8Br2N2O2/c17-8-13-14(9-4-1-2-5-10(9)16(19,20)21)23-15-11(18)6-3-7-12(15)22-13;1-9-14(10-5-2-3-6-11(10)16(18,19)20)22-15-12(17)7-4-8-13(15)21-9;1-5(2)3(10)8(6)4(11)9(5)7/h1-7H,8H2;2-8H,1H3;3,10H,1-2H3
InChIKeySINUPGQQJIIAGU-UHFFFAOYSA-N
XLogP12.58
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.27
LogP ≤ 512.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-chloro-3-[2-(trifluoromethyl)phenyl]quinoxaline;5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;1,3-dibromo-5-hydroxy-4,4-dimethylimidazolidin-2-one?
The IUPAC name of 2-(bromomethyl)-5-chloro-3-[2-(trifluoromethyl)phenyl]quinoxaline;5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;1,3-dibromo-5-hydroxy-4,4-dimethylimidazolidin-2-one (CID 160845135) is 2-(bromomethyl)-5-chloro-3-[2-(trifluoromethyl)phenyl]quinoxaline;5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;1,3-dibromo-5-hydroxy-4,4-dimethylimidazolidin-2-one.
What is the SMILES notation for 2-(bromomethyl)-5-chloro-3-[2-(trifluoromethyl)phenyl]quinoxaline;5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;1,3-dibromo-5-hydroxy-4,4-dimethylimidazolidin-2-one?
The canonical SMILES for 2-(bromomethyl)-5-chloro-3-[2-(trifluoromethyl)phenyl]quinoxaline;5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;1,3-dibromo-5-hydroxy-4,4-dimethylimidazolidin-2-one is CC1(C)C(O)N(Br)C(=O)N1Br.Cc1nc2cccc(Cl)c2nc1-c1ccccc1C(F)(F)F.FC(F)(F)c1ccccc1-c1nc2c(Cl)cccc2nc1CBr.
What is the InChIKey of 2-(bromomethyl)-5-chloro-3-[2-(trifluoromethyl)phenyl]quinoxaline;5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;1,3-dibromo-5-hydroxy-4,4-dimethylimidazolidin-2-one?
The InChIKey is SINUPGQQJIIAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClF3N2.C16H10ClF3N2.C5H8Br2N2O2/c17-8-13-14(9-4-1-2-5-10(9)16(19,20)21)23-15-11(18)6-3-7-12(15)22-13;1-9-14(10-5-2-3-6-11(10)16(18,19)20)22-15-12(17)7-4-8-13(15)21-9;1-5(2)3(10)8(6)4(11)9(5)7/h1-7H,8H2;2-8H,1H3;3,10H,1-2H3.
What are the key properties of 2-(bromomethyl)-5-chloro-3-[2-(trifluoromethyl)phenyl]quinoxaline;5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;1,3-dibromo-5-hydroxy-4,4-dimethylimidazolidin-2-one?
2-(bromomethyl)-5-chloro-3-[2-(trifluoromethyl)phenyl]quinoxaline;5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;1,3-dibromo-5-hydroxy-4,4-dimethylimidazolidin-2-one has a molecular weight of 1012.27 g/mol, XLogP of 12.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-chloro-3-[2-(trifluoromethyl)phenyl]quinoxaline;5-chloro-2-methyl-3-[2-(trifluoromethyl)phenyl]quinoxaline;1,3-dibromo-5-hydroxy-4,4-dimethylimidazolidin-2-one is sourced from PubChem (CID 160845135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).