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

C20H19Cl2F2N3 — CID 137138366

IUPAC6,7-dichloro-N-[(2,4-difluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
SMILESFc1ccc(C/N=C2\Nc3cc(Cl)c(Cl)cc3NC23CCCCC3)c(F)c1
InChIInChI=1S/C20H19Cl2F2N3/c21-14-9-17-18(10-15(14)22)27-20(6-2-1-3-7-20)19(26-17)25-11-12-4-5-13(23)8-16(12)24/h4-5,8-10,27H,1-3,6-7,11H2,(H,25,26)
InChIKeyZNNOLWYCUOTNGW-UHFFFAOYSA-N
MW410.30 g/mol
LogP6.41
Rot. Bonds2

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

6,7-dichloro-N-[(2,4-difluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine (PubChem CID 137138366) has the molecular formula C20H19Cl2F2N3 and a molecular weight of 410.30 g/mol. Its IUPAC name is 6,7-dichloro-N-[(2,4-difluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine.

Molecular Properties

Compound Name6,7-dichloro-N-[(2,4-difluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
PubChem CID137138366
Molecular FormulaC20H19Cl2F2N3
Molecular Weight410.30 g/mol
Exact Mass409.09
IUPAC Name6,7-dichloro-N-[(2,4-difluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
SMILESFc1ccc(C/N=C2\Nc3cc(Cl)c(Cl)cc3NC23CCCCC3)c(F)c1
InChIInChI=1S/C20H19Cl2F2N3/c21-14-9-17-18(10-15(14)22)27-20(6-2-1-3-7-20)19(26-17)25-11-12-4-5-13(23)8-16(12)24/h4-5,8-10,27H,1-3,6-7,11H2,(H,25,26)
InChIKeyZNNOLWYCUOTNGW-UHFFFAOYSA-N
XLogP6.41
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 56.41
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-[(2,4-difluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The IUPAC name of 6,7-dichloro-N-[(2,4-difluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine (CID 137138366) is 6,7-dichloro-N-[(2,4-difluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine.
What is the SMILES notation for 6,7-dichloro-N-[(2,4-difluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The canonical SMILES for 6,7-dichloro-N-[(2,4-difluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine is Fc1ccc(C/N=C2\Nc3cc(Cl)c(Cl)cc3NC23CCCCC3)c(F)c1.
What is the InChIKey of 6,7-dichloro-N-[(2,4-difluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The InChIKey is ZNNOLWYCUOTNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F2N3/c21-14-9-17-18(10-15(14)22)27-20(6-2-1-3-7-20)19(26-17)25-11-12-4-5-13(23)8-16(12)24/h4-5,8-10,27H,1-3,6-7,11H2,(H,25,26).
What are the key properties of 6,7-dichloro-N-[(2,4-difluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
6,7-dichloro-N-[(2,4-difluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine has a molecular weight of 410.30 g/mol, XLogP of 6.41, 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-[(2,4-difluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine is sourced from PubChem (CID 137138366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).