2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione

C11H7F5O2 — CID 141127548

IUPAC2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
SMILESCC(=O)C(F)(F)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H7F5O2/c1-6(17)10(12,13)9(18)7-2-4-8(5-3-7)11(14,15)16/h2-5H,1H3
InChIKeyUBFJGWOLLNZKMD-UHFFFAOYSA-N
MW266.17 g/mol
LogP3.11
Rot. Bonds3

About 2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione

2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione (PubChem CID 141127548) has the molecular formula C11H7F5O2 and a molecular weight of 266.17 g/mol. Its IUPAC name is 2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione.

Molecular Properties

Compound Name2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
PubChem CID141127548
Molecular FormulaC11H7F5O2
Molecular Weight266.17 g/mol
Exact Mass266.04
IUPAC Name2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
SMILESCC(=O)C(F)(F)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H7F5O2/c1-6(17)10(12,13)9(18)7-2-4-8(5-3-7)11(14,15)16/h2-5H,1H3
InChIKeyUBFJGWOLLNZKMD-UHFFFAOYSA-N
XLogP3.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 53.11
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

2,2-difluoro-1-phenylbutane-1,3-dione
CID 14793037
2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 11560797
2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 19878430
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 24724050
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 141194647
(2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid
CID 146396186
2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone
CID 102059263
2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 91801769
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718
2-amino-2-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 116558577

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione?
The IUPAC name of 2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione (CID 141127548) is 2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione.
What is the SMILES notation for 2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione?
The canonical SMILES for 2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione is CC(=O)C(F)(F)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione?
The InChIKey is UBFJGWOLLNZKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5O2/c1-6(17)10(12,13)9(18)7-2-4-8(5-3-7)11(14,15)16/h2-5H,1H3.
What are the key properties of 2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione?
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione has a molecular weight of 266.17 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione is sourced from PubChem (CID 141127548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).