1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one

C7H5F6NO2 — CID 136702973

IUPAC1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one
SMILESC/N=C/C(C(=O)C(F)(F)F)=C(O)C(F)(F)F
InChIInChI=1S/C7H5F6NO2/c1-14-2-3(4(15)6(8,9)10)5(16)7(11,12)13/h2,15H,1H3/b4-3?,14-2+
InChIKeyOJZHVLRNLQYLLQ-ALMSCZKXSA-N
MW249.11 g/mol
LogP2.19
Rot. Bonds2

About 1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one

1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one (PubChem CID 136702973) has the molecular formula C7H5F6NO2 and a molecular weight of 249.11 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one
PubChem CID136702973
Molecular FormulaC7H5F6NO2
Molecular Weight249.11 g/mol
Exact Mass249.02
IUPAC Name1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one
SMILESC/N=C/C(C(=O)C(F)(F)F)=C(O)C(F)(F)F
InChIInChI=1S/C7H5F6NO2/c1-14-2-3(4(15)6(8,9)10)5(16)7(11,12)13/h2,15H,1H3/b4-3?,14-2+
InChIKeyOJZHVLRNLQYLLQ-ALMSCZKXSA-N
XLogP2.19
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one?
The IUPAC name of 1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one (CID 136702973) is 1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one?
The canonical SMILES for 1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one is C/N=C/C(C(=O)C(F)(F)F)=C(O)C(F)(F)F.
What is the InChIKey of 1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one?
The InChIKey is OJZHVLRNLQYLLQ-ALMSCZKXSA-N. The full InChI is InChI=1S/C7H5F6NO2/c1-14-2-3(4(15)6(8,9)10)5(16)7(11,12)13/h2,15H,1H3/b4-3?,14-2+.
What are the key properties of 1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one?
1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one has a molecular weight of 249.11 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one is sourced from PubChem (CID 136702973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).