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

C22H16F6O4 — CID 141087113

IUPAC1,1,1-trifluoro-4-[4-[2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]ethyl]phenyl]butane-2,3-dione
SMILESO=C(Cc1ccc(CCc2ccc(CC(=O)C(=O)C(F)(F)F)cc2)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C22H16F6O4/c23-21(24,25)19(31)17(29)11-15-7-3-13(4-8-15)1-2-14-5-9-16(10-6-14)12-18(30)20(32)22(26,27)28/h3-10H,1-2,11-12H2
InChIKeyPHVRKNBHEDNPIG-UHFFFAOYSA-N
MW458.35 g/mol
LogP3.96
Rot. Bonds9

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

1,1,1-trifluoro-4-[4-[2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]ethyl]phenyl]butane-2,3-dione (PubChem CID 141087113) has the molecular formula C22H16F6O4 and a molecular weight of 458.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[4-[2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]ethyl]phenyl]butane-2,3-dione.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[4-[2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]ethyl]phenyl]butane-2,3-dione
PubChem CID141087113
Molecular FormulaC22H16F6O4
Molecular Weight458.35 g/mol
Exact Mass458.10
IUPAC Name1,1,1-trifluoro-4-[4-[2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]ethyl]phenyl]butane-2,3-dione
SMILESO=C(Cc1ccc(CCc2ccc(CC(=O)C(=O)C(F)(F)F)cc2)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C22H16F6O4/c23-21(24,25)19(31)17(29)11-15-7-3-13(4-8-15)1-2-14-5-9-16(10-6-14)12-18(30)20(32)22(26,27)28/h3-10H,1-2,11-12H2
InChIKeyPHVRKNBHEDNPIG-UHFFFAOYSA-N
XLogP3.96
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.96
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-[[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]methyl]phenyl]butane-2,3-dione
CID 141087123
1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione
CID 13228660
2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 16790000
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one
CID 117047036
2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 159968518
1-(4-fluorophenyl)butane-2,3-dione
CID 83696223
1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-one
CID 63199172
[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
CID 172606367
4-phenyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 62115398
2-(4-fluorophenyl)ethyl 2,2,2-trifluoroacetate
CID 69117712
(3E)-1-(4-chlorophenyl)-3-(3,3,3-trifluoroprop-1-en-2-yl)hexa-3,5-dien-2-one
CID 142461476

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[4-[2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]ethyl]phenyl]butane-2,3-dione?
The IUPAC name of 1,1,1-trifluoro-4-[4-[2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]ethyl]phenyl]butane-2,3-dione (CID 141087113) is 1,1,1-trifluoro-4-[4-[2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]ethyl]phenyl]butane-2,3-dione.
What is the SMILES notation for 1,1,1-trifluoro-4-[4-[2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]ethyl]phenyl]butane-2,3-dione?
The canonical SMILES for 1,1,1-trifluoro-4-[4-[2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]ethyl]phenyl]butane-2,3-dione is O=C(Cc1ccc(CCc2ccc(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-[2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]ethyl]phenyl]butane-2,3-dione?
The InChIKey is PHVRKNBHEDNPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6O4/c23-21(24,25)19(31)17(29)11-15-7-3-13(4-8-15)1-2-14-5-9-16(10-6-14)12-18(30)20(32)22(26,27)28/h3-10H,1-2,11-12H2.
What are the key properties of 1,1,1-trifluoro-4-[4-[2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]ethyl]phenyl]butane-2,3-dione?
1,1,1-trifluoro-4-[4-[2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]ethyl]phenyl]butane-2,3-dione has a molecular weight of 458.35 g/mol, XLogP of 3.96, 9 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-[2-[4-(4,4,4-trifluoro-2,3-dioxobutyl)phenyl]ethyl]phenyl]butane-2,3-dione is sourced from PubChem (CID 141087113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).