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

C21H21ClF3N3 — CID 148713463

IUPACN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine
SMILESFC(F)(F)c1ccc(Cl)c(C/N=C2\Nc3ccccc3CC23CCNCC3)c1
InChIInChI=1S/C21H21ClF3N3/c22-17-6-5-16(21(23,24)25)11-15(17)13-27-19-20(7-9-26-10-8-20)12-14-3-1-2-4-18(14)28-19/h1-6,11,26H,7-10,12-13H2,(H,27,28)
InChIKeyNXQXOBARYSDCLT-UHFFFAOYSA-N
MW407.87 g/mol
LogP5.30
Rot. Bonds2

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

N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine (PubChem CID 148713463) has the molecular formula C21H21ClF3N3 and a molecular weight of 407.87 g/mol. Its IUPAC name is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine.

Molecular Properties

Compound NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine
PubChem CID148713463
Molecular FormulaC21H21ClF3N3
Molecular Weight407.87 g/mol
Exact Mass407.14
IUPAC NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine
SMILESFC(F)(F)c1ccc(Cl)c(C/N=C2\Nc3ccccc3CC23CCNCC3)c1
InChIInChI=1S/C21H21ClF3N3/c22-17-6-5-16(21(23,24)25)11-15(17)13-27-19-20(7-9-26-10-8-20)12-14-3-1-2-4-18(14)28-19/h1-6,11,26H,7-10,12-13H2,(H,27,28)
InChIKeyNXQXOBARYSDCLT-UHFFFAOYSA-N
XLogP5.30
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.87
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-dihydroquinoline-3,4'-piperidine]-2-imine?
The IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine (CID 148713463) is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine.
What is the SMILES notation for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine?
The canonical SMILES for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine is FC(F)(F)c1ccc(Cl)c(C/N=C2\Nc3ccccc3CC23CCNCC3)c1.
What is the InChIKey of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine?
The InChIKey is NXQXOBARYSDCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3/c22-17-6-5-16(21(23,24)25)11-15(17)13-27-19-20(7-9-26-10-8-20)12-14-3-1-2-4-18(14)28-19/h1-6,11,26H,7-10,12-13H2,(H,27,28).
What are the key properties of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine?
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine has a molecular weight of 407.87 g/mol, XLogP of 5.30, 2 rotatable bonds, 2 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'-piperidine]-2-imine is sourced from PubChem (CID 148713463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).