N-[(3-chlorophenyl)methyl]-1'-(2,2-difluoroethyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine

C22H24ClF2N3 — CID 147227447

IUPACN-[(3-chlorophenyl)methyl]-1'-(2,2-difluoroethyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine
SMILESFC(F)CN1CCC2(CC1)Cc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C22H24ClF2N3/c23-18-6-3-4-16(12-18)14-26-21-22(8-10-28(11-9-22)15-20(24)25)13-17-5-1-2-7-19(17)27-21/h1-7,12,20H,8-11,13-15H2,(H,26,27)
InChIKeyCIGGBXLOSOVAPJ-UHFFFAOYSA-N
MW403.90 g/mol
LogP5.25
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-1'-(2,2-difluoroethyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine

N-[(3-chlorophenyl)methyl]-1'-(2,2-difluoroethyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine (PubChem CID 147227447) has the molecular formula C22H24ClF2N3 and a molecular weight of 403.90 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1'-(2,2-difluoroethyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1'-(2,2-difluoroethyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine
PubChem CID147227447
Molecular FormulaC22H24ClF2N3
Molecular Weight403.90 g/mol
Exact Mass403.16
IUPAC NameN-[(3-chlorophenyl)methyl]-1'-(2,2-difluoroethyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine
SMILESFC(F)CN1CCC2(CC1)Cc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C22H24ClF2N3/c23-18-6-3-4-16(12-18)14-26-21-22(8-10-28(11-9-22)15-20(24)25)13-17-5-1-2-7-19(17)27-21/h1-7,12,20H,8-11,13-15H2,(H,26,27)
InChIKeyCIGGBXLOSOVAPJ-UHFFFAOYSA-N
XLogP5.25
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.90
LogP ≤ 55.25
H-Bond Donors ≤ 51
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-[(3-chlorophenyl)methyl]-1'-(2,2-difluoroethyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1'-(2,2-difluoroethyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine (CID 147227447) is N-[(3-chlorophenyl)methyl]-1'-(2,2-difluoroethyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1'-(2,2-difluoroethyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1'-(2,2-difluoroethyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine is FC(F)CN1CCC2(CC1)Cc1ccccc1N/C2=N\Cc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1'-(2,2-difluoroethyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine?
The InChIKey is CIGGBXLOSOVAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N3/c23-18-6-3-4-16(12-18)14-26-21-22(8-10-28(11-9-22)15-20(24)25)13-17-5-1-2-7-19(17)27-21/h1-7,12,20H,8-11,13-15H2,(H,26,27).
What are the key properties of N-[(3-chlorophenyl)methyl]-1'-(2,2-difluoroethyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine?
N-[(3-chlorophenyl)methyl]-1'-(2,2-difluoroethyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine has a molecular weight of 403.90 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1'-(2,2-difluoroethyl)spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine is sourced from PubChem (CID 147227447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).