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

C21H22ClFN2 — CID 147959758

IUPACN-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
SMILESFc1ccc(C/N=C2\Nc3ccccc3CC23CCCCC3)cc1Cl
InChIInChI=1S/C21H22ClFN2/c22-17-12-15(8-9-18(17)23)14-24-20-21(10-4-1-5-11-21)13-16-6-2-3-7-19(16)25-20/h2-3,6-9,12H,1,4-5,10-11,13-14H2,(H,24,25)
InChIKeyIPGCTGBCBFJZTC-UHFFFAOYSA-N
MW356.87 g/mol
LogP6.00
Rot. Bonds2

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

N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine (PubChem CID 147959758) has the molecular formula C21H22ClFN2 and a molecular weight of 356.87 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
PubChem CID147959758
Molecular FormulaC21H22ClFN2
Molecular Weight356.87 g/mol
Exact Mass356.15
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
SMILESFc1ccc(C/N=C2\Nc3ccccc3CC23CCCCC3)cc1Cl
InChIInChI=1S/C21H22ClFN2/c22-17-12-15(8-9-18(17)23)14-24-20-21(10-4-1-5-11-21)13-16-6-2-3-7-19(16)25-20/h2-3,6-9,12H,1,4-5,10-11,13-14H2,(H,24,25)
InChIKeyIPGCTGBCBFJZTC-UHFFFAOYSA-N
XLogP6.00
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.87
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine (CID 147959758) is N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine is Fc1ccc(C/N=C2\Nc3ccccc3CC23CCCCC3)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
The InChIKey is IPGCTGBCBFJZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2/c22-17-12-15(8-9-18(17)23)14-24-20-21(10-4-1-5-11-21)13-16-6-2-3-7-19(16)25-20/h2-3,6-9,12H,1,4-5,10-11,13-14H2,(H,24,25).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine has a molecular weight of 356.87 g/mol, XLogP of 6.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine is sourced from PubChem (CID 147959758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).