N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine

C20H21BrFN3 — CID 137105370

IUPACN-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
SMILESFc1ccc(C/N=C2\Nc3ccccc3NC23CCCCC3)cc1Br
InChIInChI=1S/C20H21BrFN3/c21-15-12-14(8-9-16(15)22)13-23-19-20(10-4-1-5-11-20)25-18-7-3-2-6-17(18)24-19/h2-3,6-9,12,25H,1,4-5,10-11,13H2,(H,23,24)
InChIKeyQNNQCLTWAQDDFM-UHFFFAOYSA-N
MW402.31 g/mol
LogP5.73
Rot. Bonds2

About N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine

N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine (PubChem CID 137105370) has the molecular formula C20H21BrFN3 and a molecular weight of 402.31 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
PubChem CID137105370
Molecular FormulaC20H21BrFN3
Molecular Weight402.31 g/mol
Exact Mass401.09
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
SMILESFc1ccc(C/N=C2\Nc3ccccc3NC23CCCCC3)cc1Br
InChIInChI=1S/C20H21BrFN3/c21-15-12-14(8-9-16(15)22)13-23-19-20(10-4-1-5-11-20)25-18-7-3-2-6-17(18)24-19/h2-3,6-9,12,25H,1,4-5,10-11,13H2,(H,23,24)
InChIKeyQNNQCLTWAQDDFM-UHFFFAOYSA-N
XLogP5.73
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.31
LogP ≤ 55.73
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-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine (CID 137105370) is N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine is Fc1ccc(C/N=C2\Nc3ccccc3NC23CCCCC3)cc1Br.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The InChIKey is QNNQCLTWAQDDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3/c21-15-12-14(8-9-16(15)22)13-23-19-20(10-4-1-5-11-20)25-18-7-3-2-6-17(18)24-19/h2-3,6-9,12,25H,1,4-5,10-11,13H2,(H,23,24).
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine has a molecular weight of 402.31 g/mol, XLogP of 5.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine is sourced from PubChem (CID 137105370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).