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

C22H22ClF3N2 — CID 146859536

IUPACN-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
SMILESFC(F)(F)C1CCC2(CC1)Cc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C22H22ClF3N2/c23-18-6-3-4-15(12-18)14-27-20-21(10-8-17(9-11-21)22(24,25)26)13-16-5-1-2-7-19(16)28-20/h1-7,12,17H,8-11,13-14H2,(H,27,28)
InChIKeySKGYSYHACOHAMK-UHFFFAOYSA-N
MW406.88 g/mol
LogP6.65
Rot. Bonds2

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

N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine (PubChem CID 146859536) has the molecular formula C22H22ClF3N2 and a molecular weight of 406.88 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
PubChem CID146859536
Molecular FormulaC22H22ClF3N2
Molecular Weight406.88 g/mol
Exact Mass406.14
IUPAC NameN-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
SMILESFC(F)(F)C1CCC2(CC1)Cc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C22H22ClF3N2/c23-18-6-3-4-15(12-18)14-27-20-21(10-8-17(9-11-21)22(24,25)26)13-16-5-1-2-7-19(16)28-20/h1-7,12,17H,8-11,13-14H2,(H,27,28)
InChIKeySKGYSYHACOHAMK-UHFFFAOYSA-N
XLogP6.65
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.88
LogP ≤ 56.65
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'-(trifluoromethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine (CID 146859536) is N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine is FC(F)(F)C1CCC2(CC1)Cc1ccccc1N/C2=N\Cc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
The InChIKey is SKGYSYHACOHAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2/c23-18-6-3-4-15(12-18)14-27-20-21(10-8-17(9-11-21)22(24,25)26)13-16-5-1-2-7-19(16)28-20/h1-7,12,17H,8-11,13-14H2,(H,27,28).
What are the key properties of N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine has a molecular weight of 406.88 g/mol, XLogP of 6.65, 2 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'-(trifluoromethyl)spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine is sourced from PubChem (CID 146859536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).