4,4,4-trifluoro-1-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]butane-1,3-dione

C13H7F9O3 — CID 86598679

IUPAC4,4,4-trifluoro-1-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(C(F)(F)F)c(OCC(F)(F)F)c1
InChIInChI=1S/C13H7F9O3/c14-11(15,16)5-25-9-3-6(1-2-7(9)12(17,18)19)8(23)4-10(24)13(20,21)22/h1-3H,4-5H2
InChIKeyUUAJZITZZOJNCF-UHFFFAOYSA-N
MW382.18 g/mol
LogP4.35
Rot. Bonds5

About 4,4,4-trifluoro-1-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]butane-1,3-dione

4,4,4-trifluoro-1-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]butane-1,3-dione (PubChem CID 86598679) has the molecular formula C13H7F9O3 and a molecular weight of 382.18 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]butane-1,3-dione
PubChem CID86598679
Molecular FormulaC13H7F9O3
Molecular Weight382.18 g/mol
Exact Mass382.03
IUPAC Name4,4,4-trifluoro-1-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(C(F)(F)F)c(OCC(F)(F)F)c1
InChIInChI=1S/C13H7F9O3/c14-11(15,16)5-25-9-3-6(1-2-7(9)12(17,18)19)8(23)4-10(24)13(20,21)22/h1-3H,4-5H2
InChIKeyUUAJZITZZOJNCF-UHFFFAOYSA-N
XLogP4.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.18
LogP ≤ 54.35
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-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione
CID 162686719
1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione
CID 12921697
1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 161120964
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate
CID 68559841
europium;tetrakis(4,4,4-trifluoro-1-phenylbutane-1,3-dione)
CID 159123856
methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate
CID 90111403
3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid
CID 175665772
4-hydroxy-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide
CID 138753377
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049
4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenol
CID 166611037

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]butane-1,3-dione (CID 86598679) is 4,4,4-trifluoro-1-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]butane-1,3-dione is O=C(CC(=O)C(F)(F)F)c1ccc(C(F)(F)F)c(OCC(F)(F)F)c1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]butane-1,3-dione?
The InChIKey is UUAJZITZZOJNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F9O3/c14-11(15,16)5-25-9-3-6(1-2-7(9)12(17,18)19)8(23)4-10(24)13(20,21)22/h1-3H,4-5H2.
What are the key properties of 4,4,4-trifluoro-1-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]butane-1,3-dione?
4,4,4-trifluoro-1-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]butane-1,3-dione has a molecular weight of 382.18 g/mol, XLogP of 4.35, 5 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-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]butane-1,3-dione is sourced from PubChem (CID 86598679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).