1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methanimidoylpent-3-en-2-one

C6H3F6NO2 — CID 136702976

IUPAC1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methanimidoylpent-3-en-2-one
SMILES[H]/N=C/C(C(=O)C(F)(F)F)=C(O)C(F)(F)F
InChIInChI=1S/C6H3F6NO2/c7-5(8,9)3(14)2(1-13)4(15)6(10,11)12/h1,13-14H/b3-2?,13-1+
InChIKeyGUVFORVHSUQVTC-RBJPABJLSA-N
MW235.08 g/mol
LogP2.14
Rot. Bonds2

About 1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methanimidoylpent-3-en-2-one

1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methanimidoylpent-3-en-2-one (PubChem CID 136702976) has the molecular formula C6H3F6NO2 and a molecular weight of 235.08 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methanimidoylpent-3-en-2-one.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methanimidoylpent-3-en-2-one
PubChem CID136702976
Molecular FormulaC6H3F6NO2
Molecular Weight235.08 g/mol
Exact Mass235.01
IUPAC Name1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methanimidoylpent-3-en-2-one
SMILES[H]/N=C/C(C(=O)C(F)(F)F)=C(O)C(F)(F)F
InChIInChI=1S/C6H3F6NO2/c7-5(8,9)3(14)2(1-13)4(15)6(10,11)12/h1,13-14H/b3-2?,13-1+
InChIKeyGUVFORVHSUQVTC-RBJPABJLSA-N
XLogP2.14
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 52.14
H-Bond Donors ≤ 52
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-methanimidoylpent-3-en-2-one?
The IUPAC name of 1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methanimidoylpent-3-en-2-one (CID 136702976) is 1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methanimidoylpent-3-en-2-one.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methanimidoylpent-3-en-2-one?
The canonical SMILES for 1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methanimidoylpent-3-en-2-one is [H]/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-methanimidoylpent-3-en-2-one?
The InChIKey is GUVFORVHSUQVTC-RBJPABJLSA-N. The full InChI is InChI=1S/C6H3F6NO2/c7-5(8,9)3(14)2(1-13)4(15)6(10,11)12/h1,13-14H/b3-2?,13-1+.
What are the key properties of 1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methanimidoylpent-3-en-2-one?
1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methanimidoylpent-3-en-2-one has a molecular weight of 235.08 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 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-methanimidoylpent-3-en-2-one is sourced from PubChem (CID 136702976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).