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

C14H18F6N2O2 — CID 586813

IUPAC1,1,1-trifluoro-4-[4-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]butylimino]pentan-2-one
SMILESC/C(CC(=O)C(F)(F)F)=N\CCCC/N=C(\C)CC(=O)C(F)(F)F
InChIInChI=1S/C14H18F6N2O2/c1-9(7-11(23)13(15,16)17)21-5-3-4-6-22-10(2)8-12(24)14(18,19)20/h3-8H2,1-2H3/b21-9+,22-10+
InChIKeyVSOOQTUZRPBHIO-VGENTYGXSA-N
MW360.30 g/mol
LogP3.73
Rot. Bonds9

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

1,1,1-trifluoro-4-[4-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]butylimino]pentan-2-one (PubChem CID 586813) has the molecular formula C14H18F6N2O2 and a molecular weight of 360.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[4-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]butylimino]pentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[4-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]butylimino]pentan-2-one
PubChem CID586813
Molecular FormulaC14H18F6N2O2
Molecular Weight360.30 g/mol
Exact Mass360.13
IUPAC Name1,1,1-trifluoro-4-[4-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]butylimino]pentan-2-one
SMILESC/C(CC(=O)C(F)(F)F)=N\CCCC/N=C(\C)CC(=O)C(F)(F)F
InChIInChI=1S/C14H18F6N2O2/c1-9(7-11(23)13(15,16)17)21-5-3-4-6-22-10(2)8-12(24)14(18,19)20/h3-8H2,1-2H3/b21-9+,22-10+
InChIKeyVSOOQTUZRPBHIO-VGENTYGXSA-N
XLogP3.73
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 53.73
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

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'-Ethylenebis(5,5,5-trifluoro-4-oxopentan-2-imine)
CID 597142
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
1,1,1,5,5,5-Hexafluoro-4-[2-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]propylimino]pentan-2-one
CID 432661
1,1,1,2,2-Pentafluoro-5-propan-2-yliminohexan-3-one
CID 7147144
1,1,1-Trifluoro-4-propan-2-yliminopentan-2-one
CID 7147347
1,1,1,5,5,5-Hexafluoro-4-[2-[(1,1,1,5,5,5-hexafluoro-4-oxopentan-2-ylidene)amino]propylimino]pentan-2-one;nickel
CID 24199081
Copper;1,1,1-trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]ethylimino]pentan-2-one
CID 49873762
[1,1,1,5,5,5-Hexafluoro-4-[1-[(1,1,1,5,5,5-hexafluoro-4-oxoniumylidenepentan-2-ylidene)amino]propan-2-ylimino]pentan-2-ylidene]oxidanium;nickel
CID 50909748

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[4-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]butylimino]pentan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-[4-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]butylimino]pentan-2-one (CID 586813) is 1,1,1-trifluoro-4-[4-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]butylimino]pentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-[4-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]butylimino]pentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-[4-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]butylimino]pentan-2-one is C/C(CC(=O)C(F)(F)F)=N\CCCC/N=C(\C)CC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-[4-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]butylimino]pentan-2-one?
The InChIKey is VSOOQTUZRPBHIO-VGENTYGXSA-N. The full InChI is InChI=1S/C14H18F6N2O2/c1-9(7-11(23)13(15,16)17)21-5-3-4-6-22-10(2)8-12(24)14(18,19)20/h3-8H2,1-2H3/b21-9+,22-10+.
What are the key properties of 1,1,1-trifluoro-4-[4-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]butylimino]pentan-2-one?
1,1,1-trifluoro-4-[4-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]butylimino]pentan-2-one has a molecular weight of 360.30 g/mol, XLogP of 3.73, 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-4-[4-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]butylimino]pentan-2-one is sourced from PubChem (CID 586813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).