2-cyano-N-[(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide

C9H10F3N3O2 — CID 4315456

IUPAC2-cyano-N-[(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide
SMILESCCC(CC(=O)C(F)(F)F)=NNC(=O)CC#N
InChIInChI=1S/C9H10F3N3O2/c1-2-6(5-7(16)9(10,11)12)14-15-8(17)3-4-13/h2-3,5H2,1H3,(H,15,17)
InChIKeyBYAKFSQAEHAYGC-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.30
Rot. Bonds5

About 2-cyano-N-[(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide

2-cyano-N-[(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide (PubChem CID 4315456) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 2-cyano-N-[(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide
PubChem CID4315456
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name2-cyano-N-[(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide
SMILESCCC(CC(=O)C(F)(F)F)=NNC(=O)CC#N
InChIInChI=1S/C9H10F3N3O2/c1-2-6(5-7(16)9(10,11)12)14-15-8(17)3-4-13/h2-3,5H2,1H3,(H,15,17)
InChIKeyBYAKFSQAEHAYGC-UHFFFAOYSA-N
XLogP1.30
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.30
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'}

Analyze 2-cyano-N-[(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide?
The IUPAC name of 2-cyano-N-[(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide (CID 4315456) is 2-cyano-N-[(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide.
What is the SMILES notation for 2-cyano-N-[(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide?
The canonical SMILES for 2-cyano-N-[(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide is CCC(CC(=O)C(F)(F)F)=NNC(=O)CC#N.
What is the InChIKey of 2-cyano-N-[(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide?
The InChIKey is BYAKFSQAEHAYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c1-2-6(5-7(16)9(10,11)12)14-15-8(17)3-4-13/h2-3,5H2,1H3,(H,15,17).
What are the key properties of 2-cyano-N-[(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide?
2-cyano-N-[(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide has a molecular weight of 249.19 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]acetamide is sourced from PubChem (CID 4315456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).