N-[(E)-[(E)-4-oxo-2-(trifluoromethyl)pent-2-enylidene]amino]acetamide

C8H9F3N2O2 — CID 22892837

IUPACN-[(E)-[(E)-4-oxo-2-(trifluoromethyl)pent-2-enylidene]amino]acetamide
SMILESCC(=O)/C=C(\C=N\NC(C)=O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-5(14)3-7(8(9,10)11)4-12-13-6(2)15/h3-4H,1-2H3,(H,13,15)/b7-3+,12-4+
InChIKeySNSHSIWRNBJTOR-ZUAGWBGVSA-N
MW222.17 g/mol
LogP1.19
Rot. Bonds3

About N-[(E)-[(E)-4-oxo-2-(trifluoromethyl)pent-2-enylidene]amino]acetamide

N-[(E)-[(E)-4-oxo-2-(trifluoromethyl)pent-2-enylidene]amino]acetamide (PubChem CID 22892837) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is N-[(E)-[(E)-4-oxo-2-(trifluoromethyl)pent-2-enylidene]amino]acetamide.

Molecular Properties

Compound NameN-[(E)-[(E)-4-oxo-2-(trifluoromethyl)pent-2-enylidene]amino]acetamide
PubChem CID22892837
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC NameN-[(E)-[(E)-4-oxo-2-(trifluoromethyl)pent-2-enylidene]amino]acetamide
SMILESCC(=O)/C=C(\C=N\NC(C)=O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-5(14)3-7(8(9,10)11)4-12-13-6(2)15/h3-4H,1-2H3,(H,13,15)/b7-3+,12-4+
InChIKeySNSHSIWRNBJTOR-ZUAGWBGVSA-N
XLogP1.19
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-2-oxopropylideneamino]acetamide
CID 59676388
ethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate
CID 59939867
acetohydrazide;methane;2-oxopropanal;N-[(E)-2-oxopropylideneamino]acetamide
CID 172984456
4-(acetylhydrazinylidene)-3-oxobutanoic acid
CID 141163913
(Z)-5,5,5-trifluoro-4-(methylideneamino)pent-3-en-2-one
CID 90918047
cerium;tetrakis(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 155886786
bis(iron(3+));tris(5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 170920124
copper;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
CID 58773962
iron;(Z)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one;bis((E)-5,5,5-trifluoro-4-hydroxypent-3-en-2-one)
CID 159919059
[(E)-2-oxopropylideneamino]urea
CID 13238217
samarium(3+);(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate
CID 15242750
magnesium (E)-1,1,1-trifluoro-4-oxopent-2-en-2-olate
CID 44717569

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-4-oxo-2-(trifluoromethyl)pent-2-enylidene]amino]acetamide?
The IUPAC name of N-[(E)-[(E)-4-oxo-2-(trifluoromethyl)pent-2-enylidene]amino]acetamide (CID 22892837) is N-[(E)-[(E)-4-oxo-2-(trifluoromethyl)pent-2-enylidene]amino]acetamide.
What is the SMILES notation for N-[(E)-[(E)-4-oxo-2-(trifluoromethyl)pent-2-enylidene]amino]acetamide?
The canonical SMILES for N-[(E)-[(E)-4-oxo-2-(trifluoromethyl)pent-2-enylidene]amino]acetamide is CC(=O)/C=C(\C=N\NC(C)=O)C(F)(F)F.
What is the InChIKey of N-[(E)-[(E)-4-oxo-2-(trifluoromethyl)pent-2-enylidene]amino]acetamide?
The InChIKey is SNSHSIWRNBJTOR-ZUAGWBGVSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-5(14)3-7(8(9,10)11)4-12-13-6(2)15/h3-4H,1-2H3,(H,13,15)/b7-3+,12-4+.
What are the key properties of N-[(E)-[(E)-4-oxo-2-(trifluoromethyl)pent-2-enylidene]amino]acetamide?
N-[(E)-[(E)-4-oxo-2-(trifluoromethyl)pent-2-enylidene]amino]acetamide has a molecular weight of 222.17 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-4-oxo-2-(trifluoromethyl)pent-2-enylidene]amino]acetamide is sourced from PubChem (CID 22892837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).