1,1,1-trifluoro-3-(2-fluorophenyl)pentane-2,4-dione

C11H8F4O2 — CID 175038617

IUPAC1,1,1-trifluoro-3-(2-fluorophenyl)pentane-2,4-dione
SMILESCC(=O)C(C(=O)C(F)(F)F)c1ccccc1F
InChIInChI=1S/C11H8F4O2/c1-6(16)9(10(17)11(13,14)15)7-4-2-3-5-8(7)12/h2-5,9H,1H3
InChIKeyFEAAREHXUXDXAE-UHFFFAOYSA-N
MW248.17 g/mol
LogP2.63
Rot. Bonds3

About 1,1,1-trifluoro-3-(2-fluorophenyl)pentane-2,4-dione

1,1,1-trifluoro-3-(2-fluorophenyl)pentane-2,4-dione (PubChem CID 175038617) has the molecular formula C11H8F4O2 and a molecular weight of 248.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(2-fluorophenyl)pentane-2,4-dione.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(2-fluorophenyl)pentane-2,4-dione
PubChem CID175038617
Molecular FormulaC11H8F4O2
Molecular Weight248.17 g/mol
Exact Mass248.05
IUPAC Name1,1,1-trifluoro-3-(2-fluorophenyl)pentane-2,4-dione
SMILESCC(=O)C(C(=O)C(F)(F)F)c1ccccc1F
InChIInChI=1S/C11H8F4O2/c1-6(16)9(10(17)11(13,14)15)7-4-2-3-5-8(7)12/h2-5,9H,1H3
InChIKeyFEAAREHXUXDXAE-UHFFFAOYSA-N
XLogP2.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 52.63
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

1,1,1-trifluoro-3-naphthalen-1-ylpentane-2,4-dione
CID 174295450
3-(2-fluorophenyl)butan-2-one
CID 66436572
diethyl 2-(2-fluorophenyl)propanedioate
CID 22325508
2,2,3-trifluoro-3-(2-fluorophenyl)propanoic acid
CID 105478777
3-[(S)-(2-fluorophenyl)-hydroxymethyl]but-3-en-2-one
CID 130607849
1-chloro-4-(2-fluorophenyl)-4-hydroxybutan-2-one
CID 86094185
3,3,3-trifluoro-2-(2-fluorophenyl)propanal
CID 84778914
3-benzyl-1,1,1-trifluoropentane-2,4-dione
CID 151080618
2-(2-fluorophenyl)-3-methylbutanoic acid
CID 62492426
1-(4-fluoro-3-methylphenyl)-1-(2-fluorophenyl)propan-2-one
CID 69039789
3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid
CID 59455612
bis(2-fluorophenyl)methanol
CID 18424663

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(2-fluorophenyl)pentane-2,4-dione?
The IUPAC name of 1,1,1-trifluoro-3-(2-fluorophenyl)pentane-2,4-dione (CID 175038617) is 1,1,1-trifluoro-3-(2-fluorophenyl)pentane-2,4-dione.
What is the SMILES notation for 1,1,1-trifluoro-3-(2-fluorophenyl)pentane-2,4-dione?
The canonical SMILES for 1,1,1-trifluoro-3-(2-fluorophenyl)pentane-2,4-dione is CC(=O)C(C(=O)C(F)(F)F)c1ccccc1F.
What is the InChIKey of 1,1,1-trifluoro-3-(2-fluorophenyl)pentane-2,4-dione?
The InChIKey is FEAAREHXUXDXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4O2/c1-6(16)9(10(17)11(13,14)15)7-4-2-3-5-8(7)12/h2-5,9H,1H3.
What are the key properties of 1,1,1-trifluoro-3-(2-fluorophenyl)pentane-2,4-dione?
1,1,1-trifluoro-3-(2-fluorophenyl)pentane-2,4-dione has a molecular weight of 248.17 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(2-fluorophenyl)pentane-2,4-dione is sourced from PubChem (CID 175038617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).