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

C21H20Cl2F2N2 — CID 146687089

IUPAC6,7-dichloro-N-[(2,6-difluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
SMILESFc1cccc(F)c1C/N=C1\Nc2cc(Cl)c(Cl)cc2CC12CCCCC2
InChIInChI=1S/C21H20Cl2F2N2/c22-15-9-13-11-21(7-2-1-3-8-21)20(27-19(13)10-16(15)23)26-12-14-17(24)5-4-6-18(14)25/h4-6,9-10H,1-3,7-8,11-12H2,(H,26,27)
InChIKeyPSZDZOKOEVOYTC-UHFFFAOYSA-N
MW409.31 g/mol
LogP6.79
Rot. Bonds2

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

6,7-dichloro-N-[(2,6-difluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine (PubChem CID 146687089) has the molecular formula C21H20Cl2F2N2 and a molecular weight of 409.31 g/mol. Its IUPAC name is 6,7-dichloro-N-[(2,6-difluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine.

Molecular Properties

Compound Name6,7-dichloro-N-[(2,6-difluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
PubChem CID146687089
Molecular FormulaC21H20Cl2F2N2
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Name6,7-dichloro-N-[(2,6-difluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
SMILESFc1cccc(F)c1C/N=C1\Nc2cc(Cl)c(Cl)cc2CC12CCCCC2
InChIInChI=1S/C21H20Cl2F2N2/c22-15-9-13-11-21(7-2-1-3-8-21)20(27-19(13)10-16(15)23)26-12-14-17(24)5-4-6-18(14)25/h4-6,9-10H,1-3,7-8,11-12H2,(H,26,27)
InChIKeyPSZDZOKOEVOYTC-UHFFFAOYSA-N
XLogP6.79
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 56.79
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 6,7-dichloro-N-[(2,6-difluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
The IUPAC name of 6,7-dichloro-N-[(2,6-difluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine (CID 146687089) is 6,7-dichloro-N-[(2,6-difluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine.
What is the SMILES notation for 6,7-dichloro-N-[(2,6-difluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
The canonical SMILES for 6,7-dichloro-N-[(2,6-difluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine is Fc1cccc(F)c1C/N=C1\Nc2cc(Cl)c(Cl)cc2CC12CCCCC2.
What is the InChIKey of 6,7-dichloro-N-[(2,6-difluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
The InChIKey is PSZDZOKOEVOYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F2N2/c22-15-9-13-11-21(7-2-1-3-8-21)20(27-19(13)10-16(15)23)26-12-14-17(24)5-4-6-18(14)25/h4-6,9-10H,1-3,7-8,11-12H2,(H,26,27).
What are the key properties of 6,7-dichloro-N-[(2,6-difluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine?
6,7-dichloro-N-[(2,6-difluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine has a molecular weight of 409.31 g/mol, XLogP of 6.79, 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-[(2,6-difluorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine is sourced from PubChem (CID 146687089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).