N-benzyl-1-phenyl-N-[(E)-[3-(trifluoromethyl)-1-benzofuran-2-yl]methylideneamino]methanamine

C24H19F3N2O — CID 139044130

IUPACN-benzyl-1-phenyl-N-[(E)-[3-(trifluoromethyl)-1-benzofuran-2-yl]methylideneamino]methanamine
SMILESFC(F)(F)c1c(/C=N/N(Cc2ccccc2)Cc2ccccc2)oc2ccccc12
InChIInChI=1S/C24H19F3N2O/c25-24(26,27)23-20-13-7-8-14-21(20)30-22(23)15-28-29(16-18-9-3-1-4-10-18)17-19-11-5-2-6-12-19/h1-15H,16-17H2/b28-15+
InChIKeyZBARDGFEZSUKPY-RWPZCVJISA-N
MW408.42 g/mol
LogP6.49
Rot. Bonds6

About N-benzyl-1-phenyl-N-[(E)-[3-(trifluoromethyl)-1-benzofuran-2-yl]methylideneamino]methanamine

N-benzyl-1-phenyl-N-[(E)-[3-(trifluoromethyl)-1-benzofuran-2-yl]methylideneamino]methanamine (PubChem CID 139044130) has the molecular formula C24H19F3N2O and a molecular weight of 408.42 g/mol. Its IUPAC name is N-benzyl-1-phenyl-N-[(E)-[3-(trifluoromethyl)-1-benzofuran-2-yl]methylideneamino]methanamine.

Molecular Properties

Compound NameN-benzyl-1-phenyl-N-[(E)-[3-(trifluoromethyl)-1-benzofuran-2-yl]methylideneamino]methanamine
PubChem CID139044130
Molecular FormulaC24H19F3N2O
Molecular Weight408.42 g/mol
Exact Mass408.14
IUPAC NameN-benzyl-1-phenyl-N-[(E)-[3-(trifluoromethyl)-1-benzofuran-2-yl]methylideneamino]methanamine
SMILESFC(F)(F)c1c(/C=N/N(Cc2ccccc2)Cc2ccccc2)oc2ccccc12
InChIInChI=1S/C24H19F3N2O/c25-24(26,27)23-20-13-7-8-14-21(20)30-22(23)15-28-29(16-18-9-3-1-4-10-18)17-19-11-5-2-6-12-19/h1-15H,16-17H2/b28-15+
InChIKeyZBARDGFEZSUKPY-RWPZCVJISA-N
XLogP6.49
TPSA28.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[(E)-(5-ethylfuran-2-yl)methylideneamino]-1-phenylmethanamine
CID 9905084
4-(1-Benzofuran-2-yl)-1-[(4-fluorophenyl)methyl]piperidine
CID 164628207
N-[(E)-1-benzofuran-2-ylmethylideneamino]-4-(trifluoromethoxy)benzamide
CID 45109095
N-[(E)-1-benzofuran-2-ylmethylideneamino]-3-fluorobenzamide
CID 45109172
N-[(E)-1-benzofuran-2-ylmethylideneamino]-4-fluorobenzamide
CID 45109244
1-[2-(2,3-dimethyl-1-benzofuran-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
CID 15523497
N-[(E)-[1-[5-[(E)-[ethyl(phenyl)hydrazinylidene]methyl]-1-benzofuran-2-yl]-3,3,3-trifluoropropylidene]amino]-N-methylaniline
CID 20641041
N-methyl-N-[(E)-[2-[(Z)-N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline
CID 20641048
N-methyl-N-[[2-[N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline
CID 53822886
N-[(5-ethylfuran-2-yl)methylideneamino]-1-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 53878093
N-(4-dibenzo[b,d]furan-4-ylbenzyl)-N-[4-(trifluoromethyl) benzyl]amine
CID 69003572
[5-(1-Benzofuran-2-yl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone
CID 71185252

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-phenyl-N-[(E)-[3-(trifluoromethyl)-1-benzofuran-2-yl]methylideneamino]methanamine?
The IUPAC name of N-benzyl-1-phenyl-N-[(E)-[3-(trifluoromethyl)-1-benzofuran-2-yl]methylideneamino]methanamine (CID 139044130) is N-benzyl-1-phenyl-N-[(E)-[3-(trifluoromethyl)-1-benzofuran-2-yl]methylideneamino]methanamine.
What is the SMILES notation for N-benzyl-1-phenyl-N-[(E)-[3-(trifluoromethyl)-1-benzofuran-2-yl]methylideneamino]methanamine?
The canonical SMILES for N-benzyl-1-phenyl-N-[(E)-[3-(trifluoromethyl)-1-benzofuran-2-yl]methylideneamino]methanamine is FC(F)(F)c1c(/C=N/N(Cc2ccccc2)Cc2ccccc2)oc2ccccc12.
What is the InChIKey of N-benzyl-1-phenyl-N-[(E)-[3-(trifluoromethyl)-1-benzofuran-2-yl]methylideneamino]methanamine?
The InChIKey is ZBARDGFEZSUKPY-RWPZCVJISA-N. The full InChI is InChI=1S/C24H19F3N2O/c25-24(26,27)23-20-13-7-8-14-21(20)30-22(23)15-28-29(16-18-9-3-1-4-10-18)17-19-11-5-2-6-12-19/h1-15H,16-17H2/b28-15+.
What are the key properties of N-benzyl-1-phenyl-N-[(E)-[3-(trifluoromethyl)-1-benzofuran-2-yl]methylideneamino]methanamine?
N-benzyl-1-phenyl-N-[(E)-[3-(trifluoromethyl)-1-benzofuran-2-yl]methylideneamino]methanamine has a molecular weight of 408.42 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-phenyl-N-[(E)-[3-(trifluoromethyl)-1-benzofuran-2-yl]methylideneamino]methanamine is sourced from PubChem (CID 139044130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).