N-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine

C20H21F2N3 — CID 137105195

IUPACN-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
SMILESFc1cc2c(cc1F)NC1(CCCCC1)/C(=N/Cc1ccccc1)N2
InChIInChI=1S/C20H21F2N3/c21-15-11-17-18(12-16(15)22)25-20(9-5-2-6-10-20)19(24-17)23-13-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,25H,2,5-6,9-10,13H2,(H,23,24)
InChIKeyQBFOMQDYARNOKH-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.10
Rot. Bonds2

About N-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine

N-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine (PubChem CID 137105195) has the molecular formula C20H21F2N3 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine.

Molecular Properties

Compound NameN-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
PubChem CID137105195
Molecular FormulaC20H21F2N3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC NameN-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
SMILESFc1cc2c(cc1F)NC1(CCCCC1)/C(=N/Cc1ccccc1)N2
InChIInChI=1S/C20H21F2N3/c21-15-11-17-18(12-16(15)22)25-20(9-5-2-6-10-20)19(24-17)23-13-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,25H,2,5-6,9-10,13H2,(H,23,24)
InChIKeyQBFOMQDYARNOKH-UHFFFAOYSA-N
XLogP5.10
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.10
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 N-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The IUPAC name of N-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine (CID 137105195) is N-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine.
What is the SMILES notation for N-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The canonical SMILES for N-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine is Fc1cc2c(cc1F)NC1(CCCCC1)/C(=N/Cc1ccccc1)N2.
What is the InChIKey of N-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The InChIKey is QBFOMQDYARNOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3/c21-15-11-17-18(12-16(15)22)25-20(9-5-2-6-10-20)19(24-17)23-13-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,25H,2,5-6,9-10,13H2,(H,23,24).
What are the key properties of N-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
N-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine has a molecular weight of 341.41 g/mol, XLogP of 5.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6,7-difluorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine is sourced from PubChem (CID 137105195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).