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

C22H22Cl2F3N3 — CID 137105526

IUPAC6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine
SMILESFC(F)(F)c1cccc(C/N=C2\Nc3cc(Cl)c(Cl)cc3NC23CCCCCC3)c1
InChIInChI=1S/C22H22Cl2F3N3/c23-16-11-18-19(12-17(16)24)30-21(8-3-1-2-4-9-21)20(29-18)28-13-14-6-5-7-15(10-14)22(25,26)27/h5-7,10-12,30H,1-4,8-9,13H2,(H,28,29)
InChIKeyBKFZNNOYLKYMMS-UHFFFAOYSA-N
MW456.34 g/mol
LogP7.54
Rot. Bonds2

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

6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine (PubChem CID 137105526) has the molecular formula C22H22Cl2F3N3 and a molecular weight of 456.34 g/mol. Its IUPAC name is 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine.

Molecular Properties

Compound Name6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine
PubChem CID137105526
Molecular FormulaC22H22Cl2F3N3
Molecular Weight456.34 g/mol
Exact Mass455.11
IUPAC Name6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine
SMILESFC(F)(F)c1cccc(C/N=C2\Nc3cc(Cl)c(Cl)cc3NC23CCCCCC3)c1
InChIInChI=1S/C22H22Cl2F3N3/c23-16-11-18-19(12-17(16)24)30-21(8-3-1-2-4-9-21)20(29-18)28-13-14-6-5-7-15(10-14)22(25,26)27/h5-7,10-12,30H,1-4,8-9,13H2,(H,28,29)
InChIKeyBKFZNNOYLKYMMS-UHFFFAOYSA-N
XLogP7.54
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine?
The IUPAC name of 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine (CID 137105526) is 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine.
What is the SMILES notation for 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine?
The canonical SMILES for 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine is FC(F)(F)c1cccc(C/N=C2\Nc3cc(Cl)c(Cl)cc3NC23CCCCCC3)c1.
What is the InChIKey of 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine?
The InChIKey is BKFZNNOYLKYMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F3N3/c23-16-11-18-19(12-17(16)24)30-21(8-3-1-2-4-9-21)20(29-18)28-13-14-6-5-7-15(10-14)22(25,26)27/h5-7,10-12,30H,1-4,8-9,13H2,(H,28,29).
What are the key properties of 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine?
6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine has a molecular weight of 456.34 g/mol, XLogP of 7.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-N-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoxaline-3,1'-cycloheptane]-2-imine is sourced from PubChem (CID 137105526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).