2-cyano-N-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]acetamide

C8H8F3N3O2 — CID 4269016

IUPAC2-cyano-N-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]acetamide
SMILESCC(CC(=O)C(F)(F)F)=NNC(=O)CC#N
InChIInChI=1S/C8H8F3N3O2/c1-5(4-6(15)8(9,10)11)13-14-7(16)2-3-12/h2,4H2,1H3,(H,14,16)
InChIKeySDGRECJRTKVUOW-UHFFFAOYSA-N
MW235.16 g/mol
LogP0.91
Rot. Bonds4

About 2-cyano-N-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]acetamide

2-cyano-N-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]acetamide (PubChem CID 4269016) has the molecular formula C8H8F3N3O2 and a molecular weight of 235.16 g/mol. Its IUPAC name is 2-cyano-N-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]acetamide
PubChem CID4269016
Molecular FormulaC8H8F3N3O2
Molecular Weight235.16 g/mol
Exact Mass235.06
IUPAC Name2-cyano-N-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]acetamide
SMILESCC(CC(=O)C(F)(F)F)=NNC(=O)CC#N
InChIInChI=1S/C8H8F3N3O2/c1-5(4-6(15)8(9,10)11)13-14-7(16)2-3-12/h2,4H2,1H3,(H,14,16)
InChIKeySDGRECJRTKVUOW-UHFFFAOYSA-N
XLogP0.91
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]oxamide
CID 9717971
2-cyano-N'-(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)acetohydrazide
CID 3563097
2-cyano-N-[(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide
CID 4315456
2-cyano-N-[(Z)-(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]acetamide
CID 5861803
2-cyano-N-[(E)-(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]acetamide
CID 6053740
2-cyano-N-[(E)-(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide
CID 6067000
2-cyano-N'-[(E)-4,4,4-trifluoro-3-oxo-1-(trifluoromethyl)butylidene]acetohydrazide
CID 6371635
2-cyano-N-[(Z)-(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]acetamide
CID 6381394
2-cyano-N-[(Z)-(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide
CID 6381998
N'-[(Z)-(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]oxamide
CID 7996849
N'-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]oxamide
CID 72067514
2-cyano-N'-(3-oxobutan-2-ylidene)acetohydrazide
CID 7345148

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]acetamide?
The IUPAC name of 2-cyano-N-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]acetamide (CID 4269016) is 2-cyano-N-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]acetamide.
What is the SMILES notation for 2-cyano-N-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]acetamide?
The canonical SMILES for 2-cyano-N-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]acetamide is CC(CC(=O)C(F)(F)F)=NNC(=O)CC#N.
What is the InChIKey of 2-cyano-N-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]acetamide?
The InChIKey is SDGRECJRTKVUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2/c1-5(4-6(15)8(9,10)11)13-14-7(16)2-3-12/h2,4H2,1H3,(H,14,16).
What are the key properties of 2-cyano-N-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]acetamide?
2-cyano-N-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]acetamide has a molecular weight of 235.16 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]acetamide is sourced from PubChem (CID 4269016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).