5,5,5-trifluoro-4-[2-[(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one

C12H14F6N2O2 — CID 597142

IUPAC5,5,5-trifluoro-4-[2-[(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one
SMILESCC(=O)C/C(=N\CC/N=C(\CC(C)=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6N2O2/c1-7(21)5-9(11(13,14)15)19-3-4-20-10(6-8(2)22)12(16,17)18/h3-6H2,1-2H3/b19-9+,20-10+
InChIKeyQBKKVUCATRKLAI-LQGKIZFRSA-N
MW332.24 g/mol
LogP2.95
Rot. Bonds7

About 5,5,5-trifluoro-4-[2-[(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one

5,5,5-trifluoro-4-[2-[(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one (PubChem CID 597142) has the molecular formula C12H14F6N2O2 and a molecular weight of 332.24 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-[2-[(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-4-[2-[(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one
PubChem CID597142
Molecular FormulaC12H14F6N2O2
Molecular Weight332.24 g/mol
Exact Mass332.10
IUPAC Name5,5,5-trifluoro-4-[2-[(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one
SMILESCC(=O)C/C(=N\CC/N=C(\CC(C)=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6N2O2/c1-7(21)5-9(11(13,14)15)19-3-4-20-10(6-8(2)22)12(16,17)18/h3-6H2,1-2H3/b19-9+,20-10+
InChIKeyQBKKVUCATRKLAI-LQGKIZFRSA-N
XLogP2.95
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5,5,5-trifluoro-4-[2-[(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

4-[2-(4-Oxopentan-2-ylideneamino)ethylimino]pentan-2-one
CID 138721
1,1,1-Trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]propylimino]pentan-2-one
CID 227167
N,N'-Ethylenebis(trifluoroacetylacetoneimine)
CID 193293
N,N'-Butylenebis(5,5,5-trifluoro-4-oxopentan-2-imine)
CID 586813
2-Pentanone, 1,1,1,5,5,5-hexafluoro-4-[(2,2,2-trifluoroethyl)imino]-
CID 15051445
1,1,1,2,2,6,6,6-Octafluoro-5-(2,2,2-trifluoroethylimino)hexan-3-one
CID 15051446
1,1,1-Trifluoro-5-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]ethylimino]pentan-3-one
CID 18322621
1,1,1-Trifluoro-4-propyliminopentan-2-one
CID 118001960
1,1,5,5-Tetrafluoro-3-propan-2-yliminopentan-2-one
CID 125487257
5,5,5-Trifluoro-4-propyliminopentan-2-one
CID 144821708
5,5,5-Trifluoro-4-methyliminopentan-2-one
CID 176049046
Copper;1,1,1-trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one
CID 409120

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-[2-[(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one?
The IUPAC name of 5,5,5-trifluoro-4-[2-[(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one (CID 597142) is 5,5,5-trifluoro-4-[2-[(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one.
What is the SMILES notation for 5,5,5-trifluoro-4-[2-[(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-4-[2-[(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one is CC(=O)C/C(=N\CC/N=C(\CC(C)=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-4-[2-[(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one?
The InChIKey is QBKKVUCATRKLAI-LQGKIZFRSA-N. The full InChI is InChI=1S/C12H14F6N2O2/c1-7(21)5-9(11(13,14)15)19-3-4-20-10(6-8(2)22)12(16,17)18/h3-6H2,1-2H3/b19-9+,20-10+.
What are the key properties of 5,5,5-trifluoro-4-[2-[(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one?
5,5,5-trifluoro-4-[2-[(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one has a molecular weight of 332.24 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-[2-[(1,1,1-trifluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one is sourced from PubChem (CID 597142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).