N-benzyl-1-phenyl-N-[(E)-[(E)-4,4,4-trifluorobut-2-enylidene]amino]methanamine

C18H17F3N2 — CID 139044131

IUPACN-benzyl-1-phenyl-N-[(E)-[(E)-4,4,4-trifluorobut-2-enylidene]amino]methanamine
SMILESFC(F)(F)/C=C/C=N/N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H17F3N2/c19-18(20,21)12-7-13-22-23(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-13H,14-15H2/b12-7+,22-13+
InChIKeyXLFZISVLIOWSAU-QBJCQPOYSA-N
MW318.34 g/mol
LogP4.79
Rot. Bonds6

About N-benzyl-1-phenyl-N-[(E)-[(E)-4,4,4-trifluorobut-2-enylidene]amino]methanamine

N-benzyl-1-phenyl-N-[(E)-[(E)-4,4,4-trifluorobut-2-enylidene]amino]methanamine (PubChem CID 139044131) has the molecular formula C18H17F3N2 and a molecular weight of 318.34 g/mol. Its IUPAC name is N-benzyl-1-phenyl-N-[(E)-[(E)-4,4,4-trifluorobut-2-enylidene]amino]methanamine.

Molecular Properties

Compound NameN-benzyl-1-phenyl-N-[(E)-[(E)-4,4,4-trifluorobut-2-enylidene]amino]methanamine
PubChem CID139044131
Molecular FormulaC18H17F3N2
Molecular Weight318.34 g/mol
Exact Mass318.13
IUPAC NameN-benzyl-1-phenyl-N-[(E)-[(E)-4,4,4-trifluorobut-2-enylidene]amino]methanamine
SMILESFC(F)(F)/C=C/C=N/N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H17F3N2/c19-18(20,21)12-7-13-22-23(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-13H,14-15H2/b12-7+,22-13+
InChIKeyXLFZISVLIOWSAU-QBJCQPOYSA-N
XLogP4.79
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(4-Benzyl-piperazin-1-yl)-(4-fluoro-benzylidene)-amine
CID 5342960
[4-(4-Methyl-benzyl)-piperazin-1-yl]-(4-trifluoromethyl-benzylidene)-amine
CID 5347684
4-benzyl-N-[(E)-phenylmethylidene]-1-piperazinamine
CID 5343041
4-Benzyl-N-(3-phenyl-2-propenylidene)-1-piperazinamine
CID 5342860
4-(4-methylbenzyl)-N-[(1Z,2E)-3-phenylprop-2-enylidene]piperazin-1-amine
CID 5640985
(4-Benzyl-piperazin-1-yl)-(2-trifluoromethyl-benzylidene)-amine
CID 9554469
4-benzyl-N-[(2E)-2-methyl-3-phenylprop-2-enylidene]piperazin-1-amine
CID 5342985
Benzaldehyde dibenzylhydrazone
CID 6861581
4-benzyl-N-{(E)-[4-(trifluoromethyl)phenyl]methylidene}-1-piperazinamine
CID 6878474
N,N-Dibenzyl-N''-[1-cyclohexyl-meth-(E)-ylidene]-hydrazine
CID 44308854
N-(3-Fluorobenzylidene)-4-(4-methylbenzyl)-1-piperazinamine
CID 5347896
4-Benzyl-N-(3-fluorobenzylidene)-1-piperazinamine
CID 6890564

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-phenyl-N-[(E)-[(E)-4,4,4-trifluorobut-2-enylidene]amino]methanamine?
The IUPAC name of N-benzyl-1-phenyl-N-[(E)-[(E)-4,4,4-trifluorobut-2-enylidene]amino]methanamine (CID 139044131) is N-benzyl-1-phenyl-N-[(E)-[(E)-4,4,4-trifluorobut-2-enylidene]amino]methanamine.
What is the SMILES notation for N-benzyl-1-phenyl-N-[(E)-[(E)-4,4,4-trifluorobut-2-enylidene]amino]methanamine?
The canonical SMILES for N-benzyl-1-phenyl-N-[(E)-[(E)-4,4,4-trifluorobut-2-enylidene]amino]methanamine is FC(F)(F)/C=C/C=N/N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-1-phenyl-N-[(E)-[(E)-4,4,4-trifluorobut-2-enylidene]amino]methanamine?
The InChIKey is XLFZISVLIOWSAU-QBJCQPOYSA-N. The full InChI is InChI=1S/C18H17F3N2/c19-18(20,21)12-7-13-22-23(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-13H,14-15H2/b12-7+,22-13+.
What are the key properties of N-benzyl-1-phenyl-N-[(E)-[(E)-4,4,4-trifluorobut-2-enylidene]amino]methanamine?
N-benzyl-1-phenyl-N-[(E)-[(E)-4,4,4-trifluorobut-2-enylidene]amino]methanamine has a molecular weight of 318.34 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-phenyl-N-[(E)-[(E)-4,4,4-trifluorobut-2-enylidene]amino]methanamine is sourced from PubChem (CID 139044131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).