1,1,1-trifluoro-5-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]ethylimino]pentan-3-one

C12H14F6N2O2 — CID 18322621

IUPAC1,1,1-trifluoro-5-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]ethylimino]pentan-3-one
SMILESO=C(C/C=N/CC/N=C/CC(=O)CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C12H14F6N2O2/c13-11(14,15)7-9(21)1-3-19-5-6-20-4-2-10(22)8-12(16,17)18/h3-4H,1-2,5-8H2/b19-3+,20-4+
InChIKeyFPZNXBNXDKESPT-KNPOPJAVSA-N
MW332.24 g/mol
LogP2.95
Rot. Bonds9

About 1,1,1-trifluoro-5-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]ethylimino]pentan-3-one

1,1,1-trifluoro-5-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]ethylimino]pentan-3-one (PubChem CID 18322621) has the molecular formula C12H14F6N2O2 and a molecular weight of 332.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]ethylimino]pentan-3-one.

Molecular Properties

Compound Name1,1,1-trifluoro-5-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]ethylimino]pentan-3-one
PubChem CID18322621
Molecular FormulaC12H14F6N2O2
Molecular Weight332.24 g/mol
Exact Mass332.10
IUPAC Name1,1,1-trifluoro-5-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]ethylimino]pentan-3-one
SMILESO=C(C/C=N/CC/N=C/CC(=O)CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C12H14F6N2O2/c13-11(14,15)7-9(21)1-3-19-5-6-20-4-2-10(22)8-12(16,17)18/h3-4H,1-2,5-8H2/b19-3+,20-4+
InChIKeyFPZNXBNXDKESPT-KNPOPJAVSA-N
XLogP2.95
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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'}

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Related Compounds

N,N'-Ethylenebis(trifluoroacetylacetoneimine)
CID 193293
N,N'-Ethylenebis(5,5,5-trifluoro-4-oxopentan-2-imine)
CID 597142
1,1,1,5,5,5-Hexafluoro-4-[2-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one
CID 102157491
1,1,1,3,3,4-Hexafluoro-5-(1,1,2-trifluoroethylimino)pentan-2-one
CID 173806526

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]ethylimino]pentan-3-one?
The IUPAC name of 1,1,1-trifluoro-5-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]ethylimino]pentan-3-one (CID 18322621) is 1,1,1-trifluoro-5-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]ethylimino]pentan-3-one.
What is the SMILES notation for 1,1,1-trifluoro-5-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]ethylimino]pentan-3-one?
The canonical SMILES for 1,1,1-trifluoro-5-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]ethylimino]pentan-3-one is O=C(C/C=N/CC/N=C/CC(=O)CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-5-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]ethylimino]pentan-3-one?
The InChIKey is FPZNXBNXDKESPT-KNPOPJAVSA-N. The full InChI is InChI=1S/C12H14F6N2O2/c13-11(14,15)7-9(21)1-3-19-5-6-20-4-2-10(22)8-12(16,17)18/h3-4H,1-2,5-8H2/b19-3+,20-4+.
What are the key properties of 1,1,1-trifluoro-5-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]ethylimino]pentan-3-one?
1,1,1-trifluoro-5-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]ethylimino]pentan-3-one has a molecular weight of 332.24 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-[2-[(5,5,5-trifluoro-3-oxopentylidene)amino]ethylimino]pentan-3-one is sourced from PubChem (CID 18322621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).