4,4,4-trifluoro-1-phenylbutane-1,2-dione

C10H7F3O2 — CID 101085965

IUPAC4,4,4-trifluoro-1-phenylbutane-1,2-dione
SMILESO=C(CC(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C10H7F3O2/c11-10(12,13)6-8(14)9(15)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyKOIJOBHXAWEFJD-UHFFFAOYSA-N
MW216.16 g/mol
LogP2.39
Rot. Bonds3

About 4,4,4-trifluoro-1-phenylbutane-1,2-dione

4,4,4-trifluoro-1-phenylbutane-1,2-dione (PubChem CID 101085965) has the molecular formula C10H7F3O2 and a molecular weight of 216.16 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-phenylbutane-1,2-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-phenylbutane-1,2-dione
PubChem CID101085965
Molecular FormulaC10H7F3O2
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Name4,4,4-trifluoro-1-phenylbutane-1,2-dione
SMILESO=C(CC(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C10H7F3O2/c11-10(12,13)6-8(14)9(15)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyKOIJOBHXAWEFJD-UHFFFAOYSA-N
XLogP2.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate
CID 2781162
1-(2-benzoylphenyl)-3,3,3-trifluoropropan-1-one
CID 174384759
(4,4,4-trifluoro-2-oxobutyl) benzoate
CID 132573578
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097
2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886
phenylphosphanium;2,2,2-trifluoroacetate
CID 162300055

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-phenylbutane-1,2-dione?
The IUPAC name of 4,4,4-trifluoro-1-phenylbutane-1,2-dione (CID 101085965) is 4,4,4-trifluoro-1-phenylbutane-1,2-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-phenylbutane-1,2-dione?
The canonical SMILES for 4,4,4-trifluoro-1-phenylbutane-1,2-dione is O=C(CC(F)(F)F)C(=O)c1ccccc1.
What is the InChIKey of 4,4,4-trifluoro-1-phenylbutane-1,2-dione?
The InChIKey is KOIJOBHXAWEFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O2/c11-10(12,13)6-8(14)9(15)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 4,4,4-trifluoro-1-phenylbutane-1,2-dione?
4,4,4-trifluoro-1-phenylbutane-1,2-dione has a molecular weight of 216.16 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-phenylbutane-1,2-dione is sourced from PubChem (CID 101085965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).