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

C21H21ClF3N3 — CID 137105006

IUPACN-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
SMILESFC(F)(F)C1CCC2(CC1)Nc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C21H21ClF3N3/c22-16-5-3-4-14(12-16)13-26-19-20(10-8-15(9-11-20)21(23,24)25)28-18-7-2-1-6-17(18)27-19/h1-7,12,15,28H,8-11,13H2,(H,26,27)
InChIKeyMBYOSBLSPRNEJP-UHFFFAOYSA-N
MW407.87 g/mol
LogP6.27
Rot. Bonds2

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

N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine (PubChem CID 137105006) has the molecular formula C21H21ClF3N3 and a molecular weight of 407.87 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
PubChem CID137105006
Molecular FormulaC21H21ClF3N3
Molecular Weight407.87 g/mol
Exact Mass407.14
IUPAC NameN-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
SMILESFC(F)(F)C1CCC2(CC1)Nc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C21H21ClF3N3/c22-16-5-3-4-14(12-16)13-26-19-20(10-8-15(9-11-20)21(23,24)25)28-18-7-2-1-6-17(18)27-19/h1-7,12,15,28H,8-11,13H2,(H,26,27)
InChIKeyMBYOSBLSPRNEJP-UHFFFAOYSA-N
XLogP6.27
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.87
LogP ≤ 56.27
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-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine (CID 137105006) is N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine is FC(F)(F)C1CCC2(CC1)Nc1ccccc1N/C2=N\Cc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The InChIKey is MBYOSBLSPRNEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3/c22-16-5-3-4-14(12-16)13-26-19-20(10-8-15(9-11-20)21(23,24)25)28-18-7-2-1-6-17(18)27-19/h1-7,12,15,28H,8-11,13H2,(H,26,27).
What are the key properties of N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine has a molecular weight of 407.87 g/mol, XLogP of 6.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4'-(trifluoromethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine is sourced from PubChem (CID 137105006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).