N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine

C20H19ClF3N3O — CID 137099842

IUPACN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
SMILESFC(F)(F)c1ccc(Cl)c(C/N=C2\Nc3ccccc3NC23CCOCC3)c1
InChIInChI=1S/C20H19ClF3N3O/c21-15-6-5-14(20(22,23)24)11-13(15)12-25-18-19(7-9-28-10-8-19)27-17-4-2-1-3-16(17)26-18/h1-6,11,27H,7-10,12H2,(H,25,26)
InChIKeyYTWCRXYHXXVVFV-UHFFFAOYSA-N
MW409.84 g/mol
LogP5.34
Rot. Bonds2

About N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine

N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine (PubChem CID 137099842) has the molecular formula C20H19ClF3N3O and a molecular weight of 409.84 g/mol. Its IUPAC name is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine.

Molecular Properties

Compound NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
PubChem CID137099842
Molecular FormulaC20H19ClF3N3O
Molecular Weight409.84 g/mol
Exact Mass409.12
IUPAC NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
SMILESFC(F)(F)c1ccc(Cl)c(C/N=C2\Nc3ccccc3NC23CCOCC3)c1
InChIInChI=1S/C20H19ClF3N3O/c21-15-6-5-14(20(22,23)24)11-13(15)12-25-18-19(7-9-28-10-8-19)27-17-4-2-1-3-16(17)26-18/h1-6,11,27H,7-10,12H2,(H,25,26)
InChIKeyYTWCRXYHXXVVFV-UHFFFAOYSA-N
XLogP5.34
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.84
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine?
The IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine (CID 137099842) is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine.
What is the SMILES notation for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine?
The canonical SMILES for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine is FC(F)(F)c1ccc(Cl)c(C/N=C2\Nc3ccccc3NC23CCOCC3)c1.
What is the InChIKey of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine?
The InChIKey is YTWCRXYHXXVVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O/c21-15-6-5-14(20(22,23)24)11-13(15)12-25-18-19(7-9-28-10-8-19)27-17-4-2-1-3-16(17)26-18/h1-6,11,27H,7-10,12H2,(H,25,26).
What are the key properties of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine?
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine has a molecular weight of 409.84 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine is sourced from PubChem (CID 137099842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).