4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione

C11H9F3O3 — CID 15484969

IUPAC4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)C(F)F)cc1F
InChIInChI=1S/C11H9F3O3/c1-17-10-3-2-6(4-7(10)12)8(15)5-9(16)11(13)14/h2-4,11H,5H2,1H3
InChIKeyQNQIALSSNJBPCV-UHFFFAOYSA-N
MW246.18 g/mol
LogP2.24
Rot. Bonds5

About 4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione

4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione (PubChem CID 15484969) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is 4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione.

Molecular Properties

Compound Name4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione
PubChem CID15484969
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)C(F)F)cc1F
InChIInChI=1S/C11H9F3O3/c1-17-10-3-2-6(4-7(10)12)8(15)5-9(16)11(13)14/h2-4,11H,5H2,1H3
InChIKeyQNQIALSSNJBPCV-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
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

2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
3-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 81463484
1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one
CID 116555583
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-fluoro-4-methoxybenzamide
CID 58343292
2-(4-bromoanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110823677
5-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 116571948
2-(diethylamino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 14471317
1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43220189
1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone
CID 116589430
3-fluoro-4-methoxybenzoate
CID 4251674
1,1-difluoro-4-(3-fluoro-4-methoxyphenyl)-4-hydroxybut-3-en-2-one
CID 175687511

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione?
The IUPAC name of 4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione (CID 15484969) is 4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione.
What is the SMILES notation for 4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione?
The canonical SMILES for 4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione is COc1ccc(C(=O)CC(=O)C(F)F)cc1F.
What is the InChIKey of 4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione?
The InChIKey is QNQIALSSNJBPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-17-10-3-2-6(4-7(10)12)8(15)5-9(16)11(13)14/h2-4,11H,5H2,1H3.
What are the key properties of 4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione?
4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione has a molecular weight of 246.18 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione is sourced from PubChem (CID 15484969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).