(2Z,4E)-5-amino-4-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid

C9H13F3N2O3 — CID 138703093

IUPAC(2Z,4E)-5-amino-4-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid
SMILESCN/C(=C\C(C)=C(/N)OCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3N2O3/c1-5(3-6(14-2)8(15)16)7(13)17-4-9(10,11)12/h3,14H,4,13H2,1-2H3,(H,15,16)/b6-3-,7-5+
InChIKeyYQZXAABKCWBPRU-DSTIGYBWSA-N
MW254.21 g/mol
LogP0.94
Rot. Bonds5

About (2Z,4E)-5-amino-4-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid

(2Z,4E)-5-amino-4-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid (PubChem CID 138703093) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is (2Z,4E)-5-amino-4-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-amino-4-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid
PubChem CID138703093
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name(2Z,4E)-5-amino-4-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid
SMILESCN/C(=C\C(C)=C(/N)OCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3N2O3/c1-5(3-6(14-2)8(15)16)7(13)17-4-9(10,11)12/h3,14H,4,13H2,1-2H3,(H,15,16)/b6-3-,7-5+
InChIKeyYQZXAABKCWBPRU-DSTIGYBWSA-N
XLogP0.94
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E)-2,5-diamino-4-methyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid
CID 138702977
4-Methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid
CID 138702999
5-[(E)-2,2-difluoropent-3-enoxy]-4-methyl-1H-pyrrol-1-ium-2-carboxylic acid
CID 145659291
(2Z)-2-(methylamino)-4-(trifluoromethyl)penta-2,4-dienoic acid
CID 155280967
(2Z,4E)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid
CID 171794428
(2Z,4Z)-2-(methylamino)-4-(trifluoromethyl)hepta-2,4-dienoic acid
CID 144916789

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-amino-4-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-amino-4-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid (CID 138703093) is (2Z,4E)-5-amino-4-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-amino-4-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-amino-4-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid is CN/C(=C\C(C)=C(/N)OCC(F)(F)F)C(=O)O.
What is the InChIKey of (2Z,4E)-5-amino-4-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid?
The InChIKey is YQZXAABKCWBPRU-DSTIGYBWSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-5(3-6(14-2)8(15)16)7(13)17-4-9(10,11)12/h3,14H,4,13H2,1-2H3,(H,15,16)/b6-3-,7-5+.
What are the key properties of (2Z,4E)-5-amino-4-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid?
(2Z,4E)-5-amino-4-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid has a molecular weight of 254.21 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-amino-4-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid is sourced from PubChem (CID 138703093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).