2-cyano-N-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]acetamide

C8H5F6N3O2 — CID 3563097

IUPAC2-cyano-N-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]acetamide
SMILESN#CCC(=O)NN=C(CC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H5F6N3O2/c9-7(10,11)4(3-5(18)8(12,13)14)16-17-6(19)1-2-15/h1,3H2,(H,17,19)
InChIKeyHQKDNFHOTSKGTA-UHFFFAOYSA-N
MW289.14 g/mol
LogP1.46
Rot. Bonds4

About 2-cyano-N-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]acetamide

2-cyano-N-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]acetamide (PubChem CID 3563097) has the molecular formula C8H5F6N3O2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 2-cyano-N-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]acetamide
PubChem CID3563097
Molecular FormulaC8H5F6N3O2
Molecular Weight289.14 g/mol
Exact Mass289.03
IUPAC Name2-cyano-N-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]acetamide
SMILESN#CCC(=O)NN=C(CC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H5F6N3O2/c9-7(10,11)4(3-5(18)8(12,13)14)16-17-6(19)1-2-15/h1,3H2,(H,17,19)
InChIKeyHQKDNFHOTSKGTA-UHFFFAOYSA-N
XLogP1.46
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 51.46
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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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]acetamide?
The IUPAC name of 2-cyano-N-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]acetamide (CID 3563097) is 2-cyano-N-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]acetamide.
What is the SMILES notation for 2-cyano-N-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]acetamide?
The canonical SMILES for 2-cyano-N-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]acetamide is N#CCC(=O)NN=C(CC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-cyano-N-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]acetamide?
The InChIKey is HQKDNFHOTSKGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F6N3O2/c9-7(10,11)4(3-5(18)8(12,13)14)16-17-6(19)1-2-15/h1,3H2,(H,17,19).
What are the key properties of 2-cyano-N-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]acetamide?
2-cyano-N-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]acetamide has a molecular weight of 289.14 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]acetamide is sourced from PubChem (CID 3563097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).