N-[(E)-4-butylimino-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-4-methoxyaniline

C21H23F3N2O — CID 177447046

IUPACN-[(E)-4-butylimino-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-4-methoxyaniline
SMILESCCCC/N=C(/C=C(/Nc1ccc(OC)cc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H23F3N2O/c1-3-4-14-25-19(16-8-6-5-7-9-16)15-20(21(22,23)24)26-17-10-12-18(27-2)13-11-17/h5-13,15,26H,3-4,14H2,1-2H3/b20-15+,25-19-
InChIKeyHFFGNSUDWHBAAE-LKCLSHBFSA-N
MW376.42 g/mol
LogP5.84
Rot. Bonds8

About N-[(E)-4-butylimino-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-4-methoxyaniline

N-[(E)-4-butylimino-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-4-methoxyaniline (PubChem CID 177447046) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[(E)-4-butylimino-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(E)-4-butylimino-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-4-methoxyaniline
PubChem CID177447046
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC NameN-[(E)-4-butylimino-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-4-methoxyaniline
SMILESCCCC/N=C(/C=C(/Nc1ccc(OC)cc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H23F3N2O/c1-3-4-14-25-19(16-8-6-5-7-9-16)15-20(21(22,23)24)26-17-10-12-18(27-2)13-11-17/h5-13,15,26H,3-4,14H2,1-2H3/b20-15+,25-19-
InChIKeyHFFGNSUDWHBAAE-LKCLSHBFSA-N
XLogP5.84
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(E)-4-butylimino-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-4-methoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-butylimino-1-(4-methoxyphenyl)-3-phenylprop-1-en-1-amine
CID 10968854
(Z)-3-butylimino-1,3-diphenylprop-1-en-1-amine
CID 11000397
1-amino-2-butyl-3-(4-methoxyphenyl)guanidine
CID 116511366
N-(N'-butyl-N-phenylcarbamimidoyl)-3-methoxybenzamide
CID 11438762
3-(4-methoxyanilino)-1-phenylpent-2-en-1-one
CID 3777683
2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111088121
N'-butyl-4-methoxy-N,N-dimethylbenzenecarboximidamide
CID 525616
2,2,2-trifluoro-N-octyl-1-phenylethanimine
CID 102263374
ethyl (Z)-3-(4-methoxyanilino)-4-oxo-4-phenylbut-2-enoate
CID 118156749
2-[3-(diethylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111025337
(2R)-N-(4-methoxyphenyl)-2-methyl-2-propoxyheptanamide
CID 100742668
2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione
CID 619819

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-butylimino-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-4-methoxyaniline?
The IUPAC name of N-[(E)-4-butylimino-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-4-methoxyaniline (CID 177447046) is N-[(E)-4-butylimino-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-4-methoxyaniline.
What is the SMILES notation for N-[(E)-4-butylimino-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-4-methoxyaniline?
The canonical SMILES for N-[(E)-4-butylimino-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-4-methoxyaniline is CCCC/N=C(/C=C(/Nc1ccc(OC)cc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of N-[(E)-4-butylimino-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-4-methoxyaniline?
The InChIKey is HFFGNSUDWHBAAE-LKCLSHBFSA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-3-4-14-25-19(16-8-6-5-7-9-16)15-20(21(22,23)24)26-17-10-12-18(27-2)13-11-17/h5-13,15,26H,3-4,14H2,1-2H3/b20-15+,25-19-.
What are the key properties of N-[(E)-4-butylimino-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-4-methoxyaniline?
N-[(E)-4-butylimino-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-4-methoxyaniline has a molecular weight of 376.42 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-butylimino-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-4-methoxyaniline is sourced from PubChem (CID 177447046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).