(2E,4E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoroethyl)hepta-2,4-dienamide

C12H16F3NO — CID 88889292

IUPAC(2E,4E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoroethyl)hepta-2,4-dienamide
SMILESC=C/C(=C\C=C(/C)CC)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-4-9(3)6-7-10(5-2)11(17)16-8-12(13,14)15/h5-7H,2,4,8H2,1,3H3,(H,16,17)/b9-6+,10-7+
InChIKeyAJEQLFGMEOIYET-KZZDLZNXSA-N
MW247.26 g/mol
LogP3.13
Rot. Bonds5

About (2E,4E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoroethyl)hepta-2,4-dienamide

(2E,4E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoroethyl)hepta-2,4-dienamide (PubChem CID 88889292) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is (2E,4E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoroethyl)hepta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoroethyl)hepta-2,4-dienamide
PubChem CID88889292
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name(2E,4E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoroethyl)hepta-2,4-dienamide
SMILESC=C/C(=C\C=C(/C)CC)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-4-9(3)6-7-10(5-2)11(17)16-8-12(13,14)15/h5-7H,2,4,8H2,1,3H3,(H,16,17)/b9-6+,10-7+
InChIKeyAJEQLFGMEOIYET-KZZDLZNXSA-N
XLogP3.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 (2E,4E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoroethyl)hepta-2,4-dienamide?
The IUPAC name of (2E,4E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoroethyl)hepta-2,4-dienamide (CID 88889292) is (2E,4E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoroethyl)hepta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoroethyl)hepta-2,4-dienamide?
The canonical SMILES for (2E,4E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoroethyl)hepta-2,4-dienamide is C=C/C(=C\C=C(/C)CC)C(=O)NCC(F)(F)F.
What is the InChIKey of (2E,4E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoroethyl)hepta-2,4-dienamide?
The InChIKey is AJEQLFGMEOIYET-KZZDLZNXSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-4-9(3)6-7-10(5-2)11(17)16-8-12(13,14)15/h5-7H,2,4,8H2,1,3H3,(H,16,17)/b9-6+,10-7+.
What are the key properties of (2E,4E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoroethyl)hepta-2,4-dienamide?
(2E,4E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoroethyl)hepta-2,4-dienamide has a molecular weight of 247.26 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoroethyl)hepta-2,4-dienamide is sourced from PubChem (CID 88889292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).