2,4,4-trifluoro-1-(2-methoxyphenyl)butane-1,3-dione

C11H9F3O3 — CID 87600233

IUPAC2,4,4-trifluoro-1-(2-methoxyphenyl)butane-1,3-dione
SMILESCOc1ccccc1C(=O)C(F)C(=O)C(F)F
InChIInChI=1S/C11H9F3O3/c1-17-7-5-3-2-4-6(7)9(15)8(12)10(16)11(13)14/h2-5,8,11H,1H3
InChIKeyKWRVDIHDCDDGJG-UHFFFAOYSA-N
MW246.18 g/mol
LogP2.05
Rot. Bonds5

About 2,4,4-trifluoro-1-(2-methoxyphenyl)butane-1,3-dione

2,4,4-trifluoro-1-(2-methoxyphenyl)butane-1,3-dione (PubChem CID 87600233) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is 2,4,4-trifluoro-1-(2-methoxyphenyl)butane-1,3-dione.

Molecular Properties

Compound Name2,4,4-trifluoro-1-(2-methoxyphenyl)butane-1,3-dione
PubChem CID87600233
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name2,4,4-trifluoro-1-(2-methoxyphenyl)butane-1,3-dione
SMILESCOc1ccccc1C(=O)C(F)C(=O)C(F)F
InChIInChI=1S/C11H9F3O3/c1-17-7-5-3-2-4-6(7)9(15)8(12)10(16)11(13)14/h2-5,8,11H,1H3
InChIKeyKWRVDIHDCDDGJG-UHFFFAOYSA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723757
(2R)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723758
2-methoxy-3-(2-methoxyphenyl)-3-oxopropanoic acid
CID 54172457
(2R,3R)-2-hydroxy-1-(2-methoxyphenyl)-3-phenylbutan-1-one
CID 102254058
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
CID 135043978
CID 135043978
2-methoxybenzoyl iodide
CID 139677083
2-fluoro-1-(2-methoxyphenyl)ethanone
CID 11816076
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
2-(2-methoxybenzoyl)-3-methylbutanoic acid
CID 116922978
methyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate
CID 105488730
2-methoxybenzoate;hydrochloride
CID 18793456

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trifluoro-1-(2-methoxyphenyl)butane-1,3-dione?
The IUPAC name of 2,4,4-trifluoro-1-(2-methoxyphenyl)butane-1,3-dione (CID 87600233) is 2,4,4-trifluoro-1-(2-methoxyphenyl)butane-1,3-dione.
What is the SMILES notation for 2,4,4-trifluoro-1-(2-methoxyphenyl)butane-1,3-dione?
The canonical SMILES for 2,4,4-trifluoro-1-(2-methoxyphenyl)butane-1,3-dione is COc1ccccc1C(=O)C(F)C(=O)C(F)F.
What is the InChIKey of 2,4,4-trifluoro-1-(2-methoxyphenyl)butane-1,3-dione?
The InChIKey is KWRVDIHDCDDGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-17-7-5-3-2-4-6(7)9(15)8(12)10(16)11(13)14/h2-5,8,11H,1H3.
What are the key properties of 2,4,4-trifluoro-1-(2-methoxyphenyl)butane-1,3-dione?
2,4,4-trifluoro-1-(2-methoxyphenyl)butane-1,3-dione has a molecular weight of 246.18 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trifluoro-1-(2-methoxyphenyl)butane-1,3-dione is sourced from PubChem (CID 87600233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).