(E)-N-but-1-en-3-yn-2-yl-3-[4-(trifluoromethyl)phenyl]but-2-en-1-imine

C15H12F3N — CID 138483354

IUPAC(E)-N-but-1-en-3-yn-2-yl-3-[4-(trifluoromethyl)phenyl]but-2-en-1-imine
SMILESC#CC(=C)/N=C/C=C(\C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H12F3N/c1-4-12(3)19-10-9-11(2)13-5-7-14(8-6-13)15(16,17)18/h1,5-10H,3H2,2H3/b11-9+,19-10+
InChIKeyIUBXMBZEQVAEOX-CQZKQNGQSA-N
MW263.26 g/mol
LogP4.33
Rot. Bonds3

About (E)-N-but-1-en-3-yn-2-yl-3-[4-(trifluoromethyl)phenyl]but-2-en-1-imine

(E)-N-but-1-en-3-yn-2-yl-3-[4-(trifluoromethyl)phenyl]but-2-en-1-imine (PubChem CID 138483354) has the molecular formula C15H12F3N and a molecular weight of 263.26 g/mol. Its IUPAC name is (E)-N-but-1-en-3-yn-2-yl-3-[4-(trifluoromethyl)phenyl]but-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-but-1-en-3-yn-2-yl-3-[4-(trifluoromethyl)phenyl]but-2-en-1-imine
PubChem CID138483354
Molecular FormulaC15H12F3N
Molecular Weight263.26 g/mol
Exact Mass263.09
IUPAC Name(E)-N-but-1-en-3-yn-2-yl-3-[4-(trifluoromethyl)phenyl]but-2-en-1-imine
SMILESC#CC(=C)/N=C/C=C(\C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H12F3N/c1-4-12(3)19-10-9-11(2)13-5-7-14(8-6-13)15(16,17)18/h1,5-10H,3H2,2H3/b11-9+,19-10+
InChIKeyIUBXMBZEQVAEOX-CQZKQNGQSA-N
XLogP4.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(trifluoromethyl)phenyl]but-2-enal
CID 54172947
1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene
CID 145152074
1-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]-4-(trifluoromethyl)benzene
CID 156513207
1-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 101368482
N-methyl-4-(trifluoromethyl)benzenecarboximidate
CID 58832425
1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene
CID 88787675
5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane
CID 20693033
prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246
4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid
CID 134080745
1-(1-phenylethenyl)-4-(trifluoromethyl)benzene
CID 10634268
1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene
CID 59194469
2-(1-methylsulfanylprop-1-en-2-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]propanedinitrile
CID 175456772

Frequently Asked Questions

What is the IUPAC name of (E)-N-but-1-en-3-yn-2-yl-3-[4-(trifluoromethyl)phenyl]but-2-en-1-imine?
The IUPAC name of (E)-N-but-1-en-3-yn-2-yl-3-[4-(trifluoromethyl)phenyl]but-2-en-1-imine (CID 138483354) is (E)-N-but-1-en-3-yn-2-yl-3-[4-(trifluoromethyl)phenyl]but-2-en-1-imine.
What is the SMILES notation for (E)-N-but-1-en-3-yn-2-yl-3-[4-(trifluoromethyl)phenyl]but-2-en-1-imine?
The canonical SMILES for (E)-N-but-1-en-3-yn-2-yl-3-[4-(trifluoromethyl)phenyl]but-2-en-1-imine is C#CC(=C)/N=C/C=C(\C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-but-1-en-3-yn-2-yl-3-[4-(trifluoromethyl)phenyl]but-2-en-1-imine?
The InChIKey is IUBXMBZEQVAEOX-CQZKQNGQSA-N. The full InChI is InChI=1S/C15H12F3N/c1-4-12(3)19-10-9-11(2)13-5-7-14(8-6-13)15(16,17)18/h1,5-10H,3H2,2H3/b11-9+,19-10+.
What are the key properties of (E)-N-but-1-en-3-yn-2-yl-3-[4-(trifluoromethyl)phenyl]but-2-en-1-imine?
(E)-N-but-1-en-3-yn-2-yl-3-[4-(trifluoromethyl)phenyl]but-2-en-1-imine has a molecular weight of 263.26 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-but-1-en-3-yn-2-yl-3-[4-(trifluoromethyl)phenyl]but-2-en-1-imine is sourced from PubChem (CID 138483354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).