methyl (2E)-2-ethenyl-4-(4,4,4-trifluorobutylamino)penta-2,4-dienoate

C12H16F3NO2 — CID 162445158

IUPACmethyl (2E)-2-ethenyl-4-(4,4,4-trifluorobutylamino)penta-2,4-dienoate
SMILESC=C/C(=C\C(=C)NCCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C12H16F3NO2/c1-4-10(11(17)18-3)8-9(2)16-7-5-6-12(13,14)15/h4,8,16H,1-2,5-7H2,3H3/b10-8+
InChIKeyZFSKTGLOPMXKJH-CSKARUKUSA-N
MW263.26 g/mol
LogP2.72
Rot. Bonds7

About methyl (2E)-2-ethenyl-4-(4,4,4-trifluorobutylamino)penta-2,4-dienoate

methyl (2E)-2-ethenyl-4-(4,4,4-trifluorobutylamino)penta-2,4-dienoate (PubChem CID 162445158) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is methyl (2E)-2-ethenyl-4-(4,4,4-trifluorobutylamino)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-2-ethenyl-4-(4,4,4-trifluorobutylamino)penta-2,4-dienoate
PubChem CID162445158
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Namemethyl (2E)-2-ethenyl-4-(4,4,4-trifluorobutylamino)penta-2,4-dienoate
SMILESC=C/C(=C\C(=C)NCCCC(F)(F)F)C(=O)OC
InChIInChI=1S/C12H16F3NO2/c1-4-10(11(17)18-3)8-9(2)16-7-5-6-12(13,14)15/h4,8,16H,1-2,5-7H2,3H3/b10-8+
InChIKeyZFSKTGLOPMXKJH-CSKARUKUSA-N
XLogP2.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-ethenyl-4-(4,4,4-trifluorobutylamino)penta-2,4-dienoate?
The IUPAC name of methyl (2E)-2-ethenyl-4-(4,4,4-trifluorobutylamino)penta-2,4-dienoate (CID 162445158) is methyl (2E)-2-ethenyl-4-(4,4,4-trifluorobutylamino)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E)-2-ethenyl-4-(4,4,4-trifluorobutylamino)penta-2,4-dienoate?
The canonical SMILES for methyl (2E)-2-ethenyl-4-(4,4,4-trifluorobutylamino)penta-2,4-dienoate is C=C/C(=C\C(=C)NCCCC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (2E)-2-ethenyl-4-(4,4,4-trifluorobutylamino)penta-2,4-dienoate?
The InChIKey is ZFSKTGLOPMXKJH-CSKARUKUSA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-4-10(11(17)18-3)8-9(2)16-7-5-6-12(13,14)15/h4,8,16H,1-2,5-7H2,3H3/b10-8+.
What are the key properties of methyl (2E)-2-ethenyl-4-(4,4,4-trifluorobutylamino)penta-2,4-dienoate?
methyl (2E)-2-ethenyl-4-(4,4,4-trifluorobutylamino)penta-2,4-dienoate has a molecular weight of 263.26 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-ethenyl-4-(4,4,4-trifluorobutylamino)penta-2,4-dienoate is sourced from PubChem (CID 162445158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).