1,1,1-trifluoro-4-[4-[[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]methyl]phenyl]butane-2,3-dione

C21H14F6O4 — CID 141087123

IUPAC1,1,1-trifluoro-4-[4-[[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]methyl]phenyl]butane-2,3-dione
SMILESO=C(Cc1ccc(Cc2ccc(CC(=O)C(=O)C(F)(F)F)cc2)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C21H14F6O4/c22-20(23,24)18(30)16(28)10-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)11-17(29)19(31)21(25,26)27/h1-8H,9-11H2
InChIKeyDAKWTSMRVWVDCO-UHFFFAOYSA-N
MW444.33 g/mol
LogP3.76
Rot. Bonds8

About 1,1,1-trifluoro-4-[4-[[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]methyl]phenyl]butane-2,3-dione

1,1,1-trifluoro-4-[4-[[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]methyl]phenyl]butane-2,3-dione (PubChem CID 141087123) has the molecular formula C21H14F6O4 and a molecular weight of 444.33 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[4-[[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]methyl]phenyl]butane-2,3-dione.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[4-[[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]methyl]phenyl]butane-2,3-dione
PubChem CID141087123
Molecular FormulaC21H14F6O4
Molecular Weight444.33 g/mol
Exact Mass444.08
IUPAC Name1,1,1-trifluoro-4-[4-[[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]methyl]phenyl]butane-2,3-dione
SMILESO=C(Cc1ccc(Cc2ccc(CC(=O)C(=O)C(F)(F)F)cc2)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C21H14F6O4/c22-20(23,24)18(30)16(28)10-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)11-17(29)19(31)21(25,26)27/h1-8H,9-11H2
InChIKeyDAKWTSMRVWVDCO-UHFFFAOYSA-N
XLogP3.76
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-4-[4-[2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]ethyl]phenyl]butane-2,3-dione
CID 141087113
4-[4-[4-ethyl-2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]phenyl]phenyl]-1,1,1-trifluorobutane-2,3-dione
CID 141087112
2,2,2-trifluoro-N-[4-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]phenyl]acetamide
CID 3688505
1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione
CID 13228660
2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 16790000
1-(4-fluorophenyl)butane-2,3-dione
CID 83696223
2-(4-benzylphenyl)acetyl chloride
CID 18187385
1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one
CID 63199172
(3E)-1-(4-chlorophenyl)-3-(3,3,3-trifluoroprop-1-en-2-yl)hexa-3,5-dien-2-one
CID 142461476
3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one
CID 126982059
3-(4-bromophenyl)-2-oxopropanoic acid
CID 598758
benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid
CID 175418924

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[4-[[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]methyl]phenyl]butane-2,3-dione?
The IUPAC name of 1,1,1-trifluoro-4-[4-[[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]methyl]phenyl]butane-2,3-dione (CID 141087123) is 1,1,1-trifluoro-4-[4-[[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]methyl]phenyl]butane-2,3-dione.
What is the SMILES notation for 1,1,1-trifluoro-4-[4-[[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]methyl]phenyl]butane-2,3-dione?
The canonical SMILES for 1,1,1-trifluoro-4-[4-[[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]methyl]phenyl]butane-2,3-dione is O=C(Cc1ccc(Cc2ccc(CC(=O)C(=O)C(F)(F)F)cc2)cc1)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-[4-[[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]methyl]phenyl]butane-2,3-dione?
The InChIKey is DAKWTSMRVWVDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6O4/c22-20(23,24)18(30)16(28)10-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)11-17(29)19(31)21(25,26)27/h1-8H,9-11H2.
What are the key properties of 1,1,1-trifluoro-4-[4-[[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]methyl]phenyl]butane-2,3-dione?
1,1,1-trifluoro-4-[4-[[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]methyl]phenyl]butane-2,3-dione has a molecular weight of 444.33 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[4-[[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]methyl]phenyl]butane-2,3-dione is sourced from PubChem (CID 141087123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).