1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione

C12H11F3O4 — CID 129319908

IUPAC1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione
SMILESCOc1cc(OC)cc(C(=O)CC(=O)C(F)(F)F)c1
InChIInChI=1S/C12H11F3O4/c1-18-8-3-7(4-9(5-8)19-2)10(16)6-11(17)12(13,14)15/h3-5H,6H2,1-2H3
InChIKeyYXZAPIKIWLGQRS-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.41
Rot. Bonds5

About 1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione

1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione (PubChem CID 129319908) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione
PubChem CID129319908
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione
SMILESCOc1cc(OC)cc(C(=O)CC(=O)C(F)(F)F)c1
InChIInChI=1S/C12H11F3O4/c1-18-8-3-7(4-9(5-8)19-2)10(16)6-11(17)12(13,14)15/h3-5H,6H2,1-2H3
InChIKeyYXZAPIKIWLGQRS-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-dimethoxyphenyl)-3-phenylpropane-1,3-dione
CID 91159329
2-chloro-1-(3,5-dimethoxyphenyl)ethanone
CID 12526559
1-(3,5-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propan-1-one
CID 71137112
1-(3,5-dimethoxyphenyl)tridecan-1-one
CID 154094399
3,5-dimethoxy-N-(2,2,2-trifluoroethoxy)benzamide
CID 81340679
3,5-dimethoxybenzoyl fluoride
CID 102051744
N-(3,5-dimethoxyphenyl)-2,2,2-trifluoroacetamide
CID 885871
methyl 4-(3-ethoxy-5-methoxyphenyl)-2,4-dioxobutanoate
CID 154024614
3-bromo-1-(3-bromo-5-methoxyphenyl)propan-1-one
CID 134658371
1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 146006763
1-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)ethanone
CID 641829
ethyl 3-methoxy-5-(trifluoromethoxy)benzoate
CID 164894988

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione (CID 129319908) is 1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione is COc1cc(OC)cc(C(=O)CC(=O)C(F)(F)F)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is YXZAPIKIWLGQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c1-18-8-3-7(4-9(5-8)19-2)10(16)6-11(17)12(13,14)15/h3-5H,6H2,1-2H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione?
1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 276.21 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 129319908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).