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

C22H23ClF3N3 — CID 137105013

IUPACN-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
SMILESFC(F)(F)CC1CCC2(CC1)Nc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C22H23ClF3N3/c23-17-5-3-4-16(12-17)14-27-20-21(29-19-7-2-1-6-18(19)28-20)10-8-15(9-11-21)13-22(24,25)26/h1-7,12,15,29H,8-11,13-14H2,(H,27,28)
InChIKeyKEQAEEUPBUTFRT-UHFFFAOYSA-N
MW421.89 g/mol
LogP6.66
Rot. Bonds3

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

N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine (PubChem CID 137105013) has the molecular formula C22H23ClF3N3 and a molecular weight of 421.89 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
PubChem CID137105013
Molecular FormulaC22H23ClF3N3
Molecular Weight421.89 g/mol
Exact Mass421.15
IUPAC NameN-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
SMILESFC(F)(F)CC1CCC2(CC1)Nc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C22H23ClF3N3/c23-17-5-3-4-16(12-17)14-27-20-21(29-19-7-2-1-6-18(19)28-20)10-8-15(9-11-21)13-22(24,25)26/h1-7,12,15,29H,8-11,13-14H2,(H,27,28)
InChIKeyKEQAEEUPBUTFRT-UHFFFAOYSA-N
XLogP6.66
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.89
LogP ≤ 56.66
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'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine (CID 137105013) is N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine is FC(F)(F)CC1CCC2(CC1)Nc1ccccc1N/C2=N\Cc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
The InChIKey is KEQAEEUPBUTFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3/c23-17-5-3-4-16(12-17)14-27-20-21(29-19-7-2-1-6-18(19)28-20)10-8-15(9-11-21)13-22(24,25)26/h1-7,12,15,29H,8-11,13-14H2,(H,27,28).
What are the key properties of N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine?
N-[(3-chlorophenyl)methyl]-4'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine has a molecular weight of 421.89 g/mol, XLogP of 6.66, 3 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'-(2,2,2-trifluoroethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine is sourced from PubChem (CID 137105013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).