3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate

C9H7F3O3 — CID 2781162

IUPAC3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate
SMILESO.O=C(C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H5F3O2.H2O/c10-9(11,12)8(14)7(13)6-4-2-1-3-5-6;/h1-5H;1H2
InChIKeyPSKYXWMZYBYVDK-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.18
Rot. Bonds2

About 3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate

3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate (PubChem CID 2781162) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate.

Molecular Properties

Compound Name3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate
PubChem CID2781162
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Name3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate
SMILESO.O=C(C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H5F3O2.H2O/c10-9(11,12)8(14)7(13)6-4-2-1-3-5-6;/h1-5H;1H2
InChIKeyPSKYXWMZYBYVDK-UHFFFAOYSA-N
XLogP1.18
TPSA65.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.18
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
(2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione
CID 126359991
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-hydroxy-3-methyl-1-phenylbutane-1,2-dione
CID 125490903
benzoic acid;trihydrate
CID 157398339
2-diazo-3,3,3-trifluoro-1-phenylpropan-1-one
CID 162513302
4,4,4-trifluoro-1-phenylbutane-1,2-dione
CID 101085965
benzoic acid;copper;dihydrate
CID 91886363

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate?
The IUPAC name of 3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate (CID 2781162) is 3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate.
What is the SMILES notation for 3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate?
The canonical SMILES for 3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate is O.O=C(C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate?
The InChIKey is PSKYXWMZYBYVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O2.H2O/c10-9(11,12)8(14)7(13)6-4-2-1-3-5-6;/h1-5H;1H2.
What are the key properties of 3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate?
3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate has a molecular weight of 220.15 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate is sourced from PubChem (CID 2781162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).