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

C7H9F2NO2 — CID 162541241

IUPAC5,5-difluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one
SMILESC/N=C/C(C(C)=O)=C(O)C(F)F
InChIInChI=1S/C7H9F2NO2/c1-4(11)5(3-10-2)6(12)7(8)9/h3,7,12H,1-2H3/b6-5?,10-3+
InChIKeyZQBBAWOBTURYOC-CSLQNTDOSA-N
MW177.15 g/mol
LogP1.35
Rot. Bonds3

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

5,5-difluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one (PubChem CID 162541241) has the molecular formula C7H9F2NO2 and a molecular weight of 177.15 g/mol. Its IUPAC name is 5,5-difluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one.

Molecular Properties

Compound Name5,5-difluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one
PubChem CID162541241
Molecular FormulaC7H9F2NO2
Molecular Weight177.15 g/mol
Exact Mass177.06
IUPAC Name5,5-difluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one
SMILESC/N=C/C(C(C)=O)=C(O)C(F)F
InChIInChI=1S/C7H9F2NO2/c1-4(11)5(3-10-2)6(12)7(8)9/h3,7,12H,1-2H3/b6-5?,10-3+
InChIKeyZQBBAWOBTURYOC-CSLQNTDOSA-N
XLogP1.35
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 51.35
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 5,5-difluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one?
The IUPAC name of 5,5-difluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one (CID 162541241) is 5,5-difluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one.
What is the SMILES notation for 5,5-difluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one?
The canonical SMILES for 5,5-difluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one is C/N=C/C(C(C)=O)=C(O)C(F)F.
What is the InChIKey of 5,5-difluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one?
The InChIKey is ZQBBAWOBTURYOC-CSLQNTDOSA-N. The full InChI is InChI=1S/C7H9F2NO2/c1-4(11)5(3-10-2)6(12)7(8)9/h3,7,12H,1-2H3/b6-5?,10-3+.
What are the key properties of 5,5-difluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one?
5,5-difluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one has a molecular weight of 177.15 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one is sourced from PubChem (CID 162541241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).