(2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile

C9H9F3N2O — CID 75487701

IUPAC(2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile
SMILESCN(C)/C=C/C=C(\C#N)C(=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O/c1-14(2)5-3-4-7(6-13)8(15)9(10,11)12/h3-5H,1-2H3/b5-3+,7-4+
InChIKeyQEBYTZVFLQLFRY-HJIKTHEYSA-N
MW218.18 g/mol
LogP1.64
Rot. Bonds3

About (2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile

(2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile (PubChem CID 75487701) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is (2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile
PubChem CID75487701
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name(2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile
SMILESCN(C)/C=C/C=C(\C#N)C(=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O/c1-14(2)5-3-4-7(6-13)8(15)9(10,11)12/h3-5H,1-2H3/b5-3+,7-4+
InChIKeyQEBYTZVFLQLFRY-HJIKTHEYSA-N
XLogP1.64
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 (2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile (CID 75487701) is (2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile is CN(C)/C=C/C=C(\C#N)C(=O)C(F)(F)F.
What is the InChIKey of (2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile?
The InChIKey is QEBYTZVFLQLFRY-HJIKTHEYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c1-14(2)5-3-4-7(6-13)8(15)9(10,11)12/h3-5H,1-2H3/b5-3+,7-4+.
What are the key properties of (2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile?
(2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile has a molecular weight of 218.18 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile is sourced from PubChem (CID 75487701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).