6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine

C22H21Cl2F3N2 — CID 158796931

IUPAC6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
SMILESFC(F)(F)c1cccc(C/N=C2\Nc3cc(Cl)c(Cl)cc3CC23CCCCC3)c1
InChIInChI=1S/C22H21Cl2F3N2/c23-17-10-15-12-21(7-2-1-3-8-21)20(29-19(15)11-18(17)24)28-13-14-5-4-6-16(9-14)22(25,26)27/h4-6,9-11H,1-3,7-8,12-13H2,(H,28,29)
InChIKeyISYZCMKFCOSRQE-UHFFFAOYSA-N
MW441.32 g/mol
LogP7.53
Rot. Bonds2

About 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine

6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine (PubChem CID 158796931) has the molecular formula C22H21Cl2F3N2 and a molecular weight of 441.32 g/mol. Its IUPAC name is 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine.

Molecular Properties

Compound Name6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
PubChem CID158796931
Molecular FormulaC22H21Cl2F3N2
Molecular Weight441.32 g/mol
Exact Mass440.10
IUPAC Name6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
SMILESFC(F)(F)c1cccc(C/N=C2\Nc3cc(Cl)c(Cl)cc3CC23CCCCC3)c1
InChIInChI=1S/C22H21Cl2F3N2/c23-17-10-15-12-21(7-2-1-3-8-21)20(29-19(15)11-18(17)24)28-13-14-5-4-6-16(9-14)22(25,26)27/h4-6,9-11H,1-3,7-8,12-13H2,(H,28,29)
InChIKeyISYZCMKFCOSRQE-UHFFFAOYSA-N
XLogP7.53
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.32
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137060727
2-[(3-chlorophenyl)methylimino]-6-N,6-N,7-N,7-N-tetramethylspiro[1,4-dihydroquinoline-3,1'-cyclohexane]-6,7-dicarboxamide
CID 158189843
2-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-7-yl]-N,N-dimethylethanamine
CID 160771951
N-[(3-chlorophenyl)methyl]-7-fluorospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 148501909
1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptan-1-amine
CID 62621040
N-[(3,4-dichlorophenyl)methyl]-1-methylspiro[4,7-dihydropyrazolo[4,5-b]pyridine-6,1'-cyclohexane]-5-imine
CID 162203050
2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,1'-cyclohexane]-5-carboxamide
CID 149117692
N-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 147162987
N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 159920209
N-[(3-chlorophenyl)methyl]-4'-ethylspiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
CID 147701031
2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-oxane]-7-amine
CID 147013778
6,7-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137032040

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
The IUPAC name of 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine (CID 158796931) is 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine.
What is the SMILES notation for 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
The canonical SMILES for 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine is FC(F)(F)c1cccc(C/N=C2\Nc3cc(Cl)c(Cl)cc3CC23CCCCC3)c1.
What is the InChIKey of 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
The InChIKey is ISYZCMKFCOSRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N2/c23-17-10-15-12-21(7-2-1-3-8-21)20(29-19(15)11-18(17)24)28-13-14-5-4-6-16(9-14)22(25,26)27/h4-6,9-11H,1-3,7-8,12-13H2,(H,28,29).
What are the key properties of 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine has a molecular weight of 441.32 g/mol, XLogP of 7.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine is sourced from PubChem (CID 158796931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).