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

C21H20ClF3N2O — CID 146701944

IUPACN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
SMILESFC(F)(F)c1ccc(Cl)c(C/N=C2\Nc3ccccc3CC23CCOCC3)c1
InChIInChI=1S/C21H20ClF3N2O/c22-17-6-5-16(21(23,24)25)11-15(17)13-26-19-20(7-9-28-10-8-20)12-14-3-1-2-4-18(14)27-19/h1-6,11H,7-10,12-13H2,(H,26,27)
InChIKeyQWADOHJAYUQFNO-UHFFFAOYSA-N
MW408.85 g/mol
LogP5.72
Rot. Bonds2

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

N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine (PubChem CID 146701944) has the molecular formula C21H20ClF3N2O and a molecular weight of 408.85 g/mol. Its IUPAC name is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine.

Molecular Properties

Compound NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
PubChem CID146701944
Molecular FormulaC21H20ClF3N2O
Molecular Weight408.85 g/mol
Exact Mass408.12
IUPAC NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
SMILESFC(F)(F)c1ccc(Cl)c(C/N=C2\Nc3ccccc3CC23CCOCC3)c1
InChIInChI=1S/C21H20ClF3N2O/c22-17-6-5-16(21(23,24)25)11-15(17)13-26-19-20(7-9-28-10-8-20)12-14-3-1-2-4-18(14)27-19/h1-6,11H,7-10,12-13H2,(H,26,27)
InChIKeyQWADOHJAYUQFNO-UHFFFAOYSA-N
XLogP5.72
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.85
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine?
The IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine (CID 146701944) is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine.
What is the SMILES notation for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine?
The canonical SMILES for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine is FC(F)(F)c1ccc(Cl)c(C/N=C2\Nc3ccccc3CC23CCOCC3)c1.
What is the InChIKey of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine?
The InChIKey is QWADOHJAYUQFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O/c22-17-6-5-16(21(23,24)25)11-15(17)13-26-19-20(7-9-28-10-8-20)12-14-3-1-2-4-18(14)27-19/h1-6,11H,7-10,12-13H2,(H,26,27).
What are the key properties of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine?
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine has a molecular weight of 408.85 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine is sourced from PubChem (CID 146701944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).