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

C23H24ClF3N2 — CID 147630425

IUPACN-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
SMILESFC(F)(F)CC1CCC2(CC1)Cc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C23H24ClF3N2/c24-19-6-3-4-17(12-19)15-28-21-22(14-18-5-1-2-7-20(18)29-21)10-8-16(9-11-22)13-23(25,26)27/h1-7,12,16H,8-11,13-15H2,(H,28,29)
InChIKeyGFPIWFFZZRAXBP-UHFFFAOYSA-N
MW420.91 g/mol
LogP7.04
Rot. Bonds3

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

N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine (PubChem CID 147630425) has the molecular formula C23H24ClF3N2 and a molecular weight of 420.91 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
PubChem CID147630425
Molecular FormulaC23H24ClF3N2
Molecular Weight420.91 g/mol
Exact Mass420.16
IUPAC NameN-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
SMILESFC(F)(F)CC1CCC2(CC1)Cc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C23H24ClF3N2/c24-19-6-3-4-17(12-19)15-28-21-22(14-18-5-1-2-7-20(18)29-21)10-8-16(9-11-22)13-23(25,26)27/h1-7,12,16H,8-11,13-15H2,(H,28,29)
InChIKeyGFPIWFFZZRAXBP-UHFFFAOYSA-N
XLogP7.04
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.91
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine (CID 147630425) is N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine is FC(F)(F)CC1CCC2(CC1)Cc1ccccc1N/C2=N\Cc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
The InChIKey is GFPIWFFZZRAXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N2/c24-19-6-3-4-17(12-19)15-28-21-22(14-18-5-1-2-7-20(18)29-21)10-8-16(9-11-22)13-23(25,26)27/h1-7,12,16H,8-11,13-15H2,(H,28,29).
What are the key properties of N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine has a molecular weight of 420.91 g/mol, XLogP of 7.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine is sourced from PubChem (CID 147630425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).