1,1,1-trifluoro-4-[(2S)-2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]propyl]iminopentan-2-one

C13H16F6N2O2 — CID 98565115

IUPAC1,1,1-trifluoro-4-[(2S)-2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]propyl]iminopentan-2-one
SMILESC/C(CC(=O)C(F)(F)F)=N\C[C@H](C)/N=C(\C)CC(=O)C(F)(F)F
InChIInChI=1S/C13H16F6N2O2/c1-7(4-10(22)12(14,15)16)20-6-9(3)21-8(2)5-11(23)13(17,18)19/h9H,4-6H2,1-3H3/b20-7+,21-8+/t9-/m0/s1
InChIKeyVNLNAOXDCUNKIA-MMHHRTTBSA-N
MW346.27 g/mol
LogP3.34
Rot. Bonds7

About 1,1,1-trifluoro-4-[(2S)-2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]propyl]iminopentan-2-one

1,1,1-trifluoro-4-[(2S)-2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]propyl]iminopentan-2-one (PubChem CID 98565115) has the molecular formula C13H16F6N2O2 and a molecular weight of 346.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[(2S)-2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]propyl]iminopentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[(2S)-2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]propyl]iminopentan-2-one
PubChem CID98565115
Molecular FormulaC13H16F6N2O2
Molecular Weight346.27 g/mol
Exact Mass346.11
IUPAC Name1,1,1-trifluoro-4-[(2S)-2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]propyl]iminopentan-2-one
SMILESC/C(CC(=O)C(F)(F)F)=N\C[C@H](C)/N=C(\C)CC(=O)C(F)(F)F
InChIInChI=1S/C13H16F6N2O2/c1-7(4-10(22)12(14,15)16)20-6-9(3)21-8(2)5-11(23)13(17,18)19/h9H,4-6H2,1-3H3/b20-7+,21-8+/t9-/m0/s1
InChIKeyVNLNAOXDCUNKIA-MMHHRTTBSA-N
XLogP3.34
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-4-[(2S)-2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]propyl]iminopentan-2-one with MolForge

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Related Compounds

4-[2-(4-Oxopentan-2-ylideneamino)ethylimino]pentan-2-one
CID 138721
4-[2-(4-Oxopentan-2-ylideneamino)propylimino]pentan-2-one
CID 294413
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
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
4,6,9-Trimethyl-5,8-diaza-4,8-dodecadiene-2,3,10,11-tetraone
CID 129731668
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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[(2S)-2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]propyl]iminopentan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-[(2S)-2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]propyl]iminopentan-2-one (CID 98565115) is 1,1,1-trifluoro-4-[(2S)-2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]propyl]iminopentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-[(2S)-2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]propyl]iminopentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-[(2S)-2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]propyl]iminopentan-2-one is C/C(CC(=O)C(F)(F)F)=N\C[C@H](C)/N=C(\C)CC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-[(2S)-2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]propyl]iminopentan-2-one?
The InChIKey is VNLNAOXDCUNKIA-MMHHRTTBSA-N. The full InChI is InChI=1S/C13H16F6N2O2/c1-7(4-10(22)12(14,15)16)20-6-9(3)21-8(2)5-11(23)13(17,18)19/h9H,4-6H2,1-3H3/b20-7+,21-8+/t9-/m0/s1.
What are the key properties of 1,1,1-trifluoro-4-[(2S)-2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]propyl]iminopentan-2-one?
1,1,1-trifluoro-4-[(2S)-2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]propyl]iminopentan-2-one has a molecular weight of 346.27 g/mol, XLogP of 3.34, 7 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-[(2S)-2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]propyl]iminopentan-2-one is sourced from PubChem (CID 98565115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).