4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione

C13H13F3O3 — CID 98579550

IUPAC4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione
SMILESCOc1cc(C)c(C(=O)CC(=O)C(F)(F)F)cc1C
InChIInChI=1S/C13H13F3O3/c1-7-5-11(19-3)8(2)4-9(7)10(17)6-12(18)13(14,15)16/h4-5H,6H2,1-3H3
InChIKeyLCSWDYRKOBFBBT-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.02
Rot. Bonds4

About 4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione

4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione (PubChem CID 98579550) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione
PubChem CID98579550
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione
SMILESCOc1cc(C)c(C(=O)CC(=O)C(F)(F)F)cc1C
InChIInChI=1S/C13H13F3O3/c1-7-5-11(19-3)8(2)4-9(7)10(17)6-12(18)13(14,15)16/h4-5H,6H2,1-3H3
InChIKeyLCSWDYRKOBFBBT-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.02
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

4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
CID 113370093
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione
CID 94262228
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
CID 94686157
3-ethoxy-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
CID 105127255
2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
CID 114038350
2-(2-hydroxyethylamino)-1-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 98015033
1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione
CID 116919445
3-cyclohexyl-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
CID 115797651
1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone
CID 116589496
N-tert-butyl-4-methoxy-2,5-dimethylbenzamide
CID 110761615
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione (CID 98579550) is 4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione is COc1cc(C)c(C(=O)CC(=O)C(F)(F)F)cc1C.
What is the InChIKey of 4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione?
The InChIKey is LCSWDYRKOBFBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-7-5-11(19-3)8(2)4-9(7)10(17)6-12(18)13(14,15)16/h4-5H,6H2,1-3H3.
What are the key properties of 4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione?
4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione has a molecular weight of 274.24 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione is sourced from PubChem (CID 98579550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).