1,1,1-trifluoro-N-(2-hex-1-ynylphenyl)-4-phenylbut-3-yn-2-imine

C22H18F3N — CID 102428527

IUPAC1,1,1-trifluoro-N-(2-hex-1-ynylphenyl)-4-phenylbut-3-yn-2-imine
SMILESCCCCC#Cc1ccccc1/N=C(\C#Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H18F3N/c1-2-3-4-8-13-19-14-9-10-15-20(19)26-21(22(23,24)25)17-16-18-11-6-5-7-12-18/h5-7,9-12,14-15H,2-4H2,1H3/b26-21+
InChIKeyKRJMAMCFBKCFDZ-YYADALCUSA-N
MW353.39 g/mol
LogP5.91
Rot. Bonds3

About 1,1,1-trifluoro-N-(2-hex-1-ynylphenyl)-4-phenylbut-3-yn-2-imine

1,1,1-trifluoro-N-(2-hex-1-ynylphenyl)-4-phenylbut-3-yn-2-imine (PubChem CID 102428527) has the molecular formula C22H18F3N and a molecular weight of 353.39 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(2-hex-1-ynylphenyl)-4-phenylbut-3-yn-2-imine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(2-hex-1-ynylphenyl)-4-phenylbut-3-yn-2-imine
PubChem CID102428527
Molecular FormulaC22H18F3N
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name1,1,1-trifluoro-N-(2-hex-1-ynylphenyl)-4-phenylbut-3-yn-2-imine
SMILESCCCCC#Cc1ccccc1/N=C(\C#Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H18F3N/c1-2-3-4-8-13-19-14-9-10-15-20(19)26-21(22(23,24)25)17-16-18-11-6-5-7-12-18/h5-7,9-12,14-15H,2-4H2,1H3/b26-21+
InChIKeyKRJMAMCFBKCFDZ-YYADALCUSA-N
XLogP5.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.39
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-N-(2-hex-1-ynylphenyl)-4-phenylbut-3-yn-2-imine 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

1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine
CID 24978072
tridec-1-ynylbenzene
CID 19991064
ethane;non-1-ynylbenzene
CID 143616673
1-isothiocyanato-2-oct-1-ynylbenzene
CID 102468421
1-dec-1-ynyl-2-isocyanatobenzene
CID 101208885
1,2-bis(oct-1-ynyl)benzene
CID 11087701
[(Z)-3-ethyl-4-methyldec-3-en-1,5-diynyl]benzene
CID 11807093
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
(2-hex-1-ynylphenyl)-trimethylsilane
CID 139650960
1-hex-1-ynylnaphthalene
CID 11769709
[(E)-4-ethyl-3-(trifluoromethyl)oct-3-en-1-ynyl]benzene
CID 159391346
N-cyclohexyl-N'-(2-hex-1-ynylphenyl)methanediimine
CID 177490422

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(2-hex-1-ynylphenyl)-4-phenylbut-3-yn-2-imine?
The IUPAC name of 1,1,1-trifluoro-N-(2-hex-1-ynylphenyl)-4-phenylbut-3-yn-2-imine (CID 102428527) is 1,1,1-trifluoro-N-(2-hex-1-ynylphenyl)-4-phenylbut-3-yn-2-imine.
What is the SMILES notation for 1,1,1-trifluoro-N-(2-hex-1-ynylphenyl)-4-phenylbut-3-yn-2-imine?
The canonical SMILES for 1,1,1-trifluoro-N-(2-hex-1-ynylphenyl)-4-phenylbut-3-yn-2-imine is CCCCC#Cc1ccccc1/N=C(\C#Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(2-hex-1-ynylphenyl)-4-phenylbut-3-yn-2-imine?
The InChIKey is KRJMAMCFBKCFDZ-YYADALCUSA-N. The full InChI is InChI=1S/C22H18F3N/c1-2-3-4-8-13-19-14-9-10-15-20(19)26-21(22(23,24)25)17-16-18-11-6-5-7-12-18/h5-7,9-12,14-15H,2-4H2,1H3/b26-21+.
What are the key properties of 1,1,1-trifluoro-N-(2-hex-1-ynylphenyl)-4-phenylbut-3-yn-2-imine?
1,1,1-trifluoro-N-(2-hex-1-ynylphenyl)-4-phenylbut-3-yn-2-imine has a molecular weight of 353.39 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(2-hex-1-ynylphenyl)-4-phenylbut-3-yn-2-imine is sourced from PubChem (CID 102428527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).