2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione

C19H14F6O4 — CID 11560797

IUPAC2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESCOC(OC)(C(=O)c1ccc(C(F)(F)F)cc1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F6O4/c1-28-17(29-2,15(26)11-3-7-13(8-4-11)18(20,21)22)16(27)12-5-9-14(10-6-12)19(23,24)25/h3-10H,1-2H3
InChIKeyCFJJIJRAZUUGAR-UHFFFAOYSA-N
MW420.31 g/mol
LogP4.78
Rot. Bonds6

About 2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione

2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione (PubChem CID 11560797) has the molecular formula C19H14F6O4 and a molecular weight of 420.31 g/mol. Its IUPAC name is 2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione.

Molecular Properties

Compound Name2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione
PubChem CID11560797
Molecular FormulaC19H14F6O4
Molecular Weight420.31 g/mol
Exact Mass420.08
IUPAC Name2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESCOC(OC)(C(=O)c1ccc(C(F)(F)F)cc1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F6O4/c1-28-17(29-2,15(26)11-3-7-13(8-4-11)18(20,21)22)16(27)12-5-9-14(10-6-12)19(23,24)25/h3-10H,1-2H3
InChIKeyCFJJIJRAZUUGAR-UHFFFAOYSA-N
XLogP4.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 141127548
2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 19878430
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 24724050
2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088
dimethyl 5-[[4-(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 4810797
amino 4-(trifluoromethyl)benzoate
CID 23201930
2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone
CID 102059263
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione?
The IUPAC name of 2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione (CID 11560797) is 2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione.
What is the SMILES notation for 2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione?
The canonical SMILES for 2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione is COC(OC)(C(=O)c1ccc(C(F)(F)F)cc1)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione?
The InChIKey is CFJJIJRAZUUGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6O4/c1-28-17(29-2,15(26)11-3-7-13(8-4-11)18(20,21)22)16(27)12-5-9-14(10-6-12)19(23,24)25/h3-10H,1-2H3.
What are the key properties of 2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione?
2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione has a molecular weight of 420.31 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-1,3-bis[4-(trifluoromethyl)phenyl]propane-1,3-dione is sourced from PubChem (CID 11560797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).