4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione

C10H6F4O2 — CID 2771476

IUPAC4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C10H6F4O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
InChIKeyKEZLARPKXOHKJS-UHFFFAOYSA-N
MW234.15 g/mol
LogP2.53
Rot. Bonds3

About 4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione

4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione (PubChem CID 2771476) has the molecular formula C10H6F4O2 and a molecular weight of 234.15 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione
PubChem CID2771476
Molecular FormulaC10H6F4O2
Molecular Weight234.15 g/mol
Exact Mass234.03
IUPAC Name4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C10H6F4O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
InChIKeyKEZLARPKXOHKJS-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.15
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Acetophenone
CID 7410
1,2-Naphthoquinone
CID 10667
1-Phenyl-1-propanone
CID 7148
Chalcone
CID 637760
Dibenzoylmethane
CID 8433
1-Phenyl-1,2-propanedione
CID 11363
Benzil
CID 8651
Benzoylacetone
CID 7166
Phenyl-1,4-benzoquinone
CID 9688
Butyrophenone
CID 10315
Valerophenone
CID 66093
Phenylglyoxal
CID 14090

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione (CID 2771476) is 4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione is O=C(CC(=O)C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of 4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione?
The InChIKey is KEZLARPKXOHKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2.
What are the key properties of 4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione?
4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione has a molecular weight of 234.15 g/mol, XLogP of 2.53, 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-(4-fluorophenyl)butane-1,3-dione is sourced from PubChem (CID 2771476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).