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

C21H20ClF3N2S — CID 147232567

IUPACN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
SMILESFC(F)(F)c1ccc(Cl)c(C/N=C2\Nc3ccccc3CC23CCSCC3)c1
InChIInChI=1S/C21H20ClF3N2S/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)
InChIKeyCJEWYIPRLICIBM-UHFFFAOYSA-N
MW424.92 g/mol
LogP6.44
Rot. Bonds2

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

N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine (PubChem CID 147232567) has the molecular formula C21H20ClF3N2S and a molecular weight of 424.92 g/mol. Its IUPAC name is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine.

Molecular Properties

Compound NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
PubChem CID147232567
Molecular FormulaC21H20ClF3N2S
Molecular Weight424.92 g/mol
Exact Mass424.10
IUPAC NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
SMILESFC(F)(F)c1ccc(Cl)c(C/N=C2\Nc3ccccc3CC23CCSCC3)c1
InChIInChI=1S/C21H20ClF3N2S/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)
InChIKeyCJEWYIPRLICIBM-UHFFFAOYSA-N
XLogP6.44
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.92
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine
CID 146922887
N-[(2-chlorophenyl)methyl]-1'-methylspiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine
CID 148619189
N-[(2,3-dichlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
CID 160811986
N,N-dimethyl-2-[(spiro[1,4-dihydroquinoline-3,4'-thiane]-2-ylideneamino)methyl]benzamide
CID 147873972
6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
CID 158796931
N-[1-(3-chlorophenyl)ethyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 149419062
N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 159920209
2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide
CID 147750690
2-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]oxyethanamine
CID 153160658
2-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]-N,N-dimethylethanamine
CID 153104719
N-benzyl-6,7-dichlorospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 158802583
4-[(spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzonitrile
CID 159775333

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
The IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine (CID 147232567) is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine.
What is the SMILES notation for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
The canonical SMILES for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine is FC(F)(F)c1ccc(Cl)c(C/N=C2\Nc3ccccc3CC23CCSCC3)c1.
What is the InChIKey of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine?
The InChIKey is CJEWYIPRLICIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2S/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'-thiane]-2-imine?
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine has a molecular weight of 424.92 g/mol, XLogP of 6.44, 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'-thiane]-2-imine is sourced from PubChem (CID 147232567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).