6-[difluoro(1,1,2-trifluoroprop-2-enoxy)methyl]-6,7,7,7-tetrafluoroheptane-2,4-dione

C11H9F9O3 — CID 58864074

IUPAC6-[difluoro(1,1,2-trifluoroprop-2-enoxy)methyl]-6,7,7,7-tetrafluoroheptane-2,4-dione
SMILESC=C(F)C(F)(F)OC(F)(F)C(F)(CC(=O)CC(C)=O)C(F)(F)F
InChIInChI=1S/C11H9F9O3/c1-5(21)3-7(22)4-8(13,10(16,17)18)11(19,20)23-9(14,15)6(2)12/h2-4H2,1H3
InChIKeyJTMYBNIYTDMOCS-UHFFFAOYSA-N
MW360.17 g/mol
LogP3.88
Rot. Bonds8

About 6-[difluoro(1,1,2-trifluoroprop-2-enoxy)methyl]-6,7,7,7-tetrafluoroheptane-2,4-dione

6-[difluoro(1,1,2-trifluoroprop-2-enoxy)methyl]-6,7,7,7-tetrafluoroheptane-2,4-dione (PubChem CID 58864074) has the molecular formula C11H9F9O3 and a molecular weight of 360.17 g/mol. Its IUPAC name is 6-[difluoro(1,1,2-trifluoroprop-2-enoxy)methyl]-6,7,7,7-tetrafluoroheptane-2,4-dione.

Molecular Properties

Compound Name6-[difluoro(1,1,2-trifluoroprop-2-enoxy)methyl]-6,7,7,7-tetrafluoroheptane-2,4-dione
PubChem CID58864074
Molecular FormulaC11H9F9O3
Molecular Weight360.17 g/mol
Exact Mass360.04
IUPAC Name6-[difluoro(1,1,2-trifluoroprop-2-enoxy)methyl]-6,7,7,7-tetrafluoroheptane-2,4-dione
SMILESC=C(F)C(F)(F)OC(F)(F)C(F)(CC(=O)CC(C)=O)C(F)(F)F
InChIInChI=1S/C11H9F9O3/c1-5(21)3-7(22)4-8(13,10(16,17)18)11(19,20)23-9(14,15)6(2)12/h2-4H2,1H3
InChIKeyJTMYBNIYTDMOCS-UHFFFAOYSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[difluoro(1,1,2-trifluoroprop-2-enoxy)methyl]-6,7,7,7-tetrafluoroheptane-2,4-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

3-[2-(1,1-difluoroethoxy)-1,1,2,2-tetrafluoroethoxy]-2,3,3-trifluoroprop-1-ene
CID 167596085
[3,4,4,4-tetrafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)propoxy]-2-methylbutan-2-yl] but-3-enoate
CID 121401313
1,1,1,7,7,7-hexafluoroheptane-3,5-dione
CID 130398258
1,1,1-trifluoropentane-2,4-dione;zirconium
CID 87257091
1,1,2,2,3-pentafluoropropyl 2-fluoroprop-2-enoate
CID 19741880
undecane-2,4,6,8,10-pentone
CID 174158301
2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2-trifluoro-2-oxoethoxy)ethoxy]acetyl fluoride
CID 23235156
4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentan-2-one
CID 2776783
5-ethyl-5-(trifluoromethyl)heptane-2,4-dione
CID 158196013
3-[difluoro(trifluoromethoxy)methoxy]-2,3,3-trifluoroprop-1-ene
CID 175944751
methyl (2R)-2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate
CID 26985843
1,1,1,2,3,3-hexafluoro-3-(1,1,1,3-tetrafluoropropan-2-yloxy)-2-(1,1,2-trifluoroprop-2-enoxy)propane
CID 20802178

Frequently Asked Questions

What is the IUPAC name of 6-[difluoro(1,1,2-trifluoroprop-2-enoxy)methyl]-6,7,7,7-tetrafluoroheptane-2,4-dione?
The IUPAC name of 6-[difluoro(1,1,2-trifluoroprop-2-enoxy)methyl]-6,7,7,7-tetrafluoroheptane-2,4-dione (CID 58864074) is 6-[difluoro(1,1,2-trifluoroprop-2-enoxy)methyl]-6,7,7,7-tetrafluoroheptane-2,4-dione.
What is the SMILES notation for 6-[difluoro(1,1,2-trifluoroprop-2-enoxy)methyl]-6,7,7,7-tetrafluoroheptane-2,4-dione?
The canonical SMILES for 6-[difluoro(1,1,2-trifluoroprop-2-enoxy)methyl]-6,7,7,7-tetrafluoroheptane-2,4-dione is C=C(F)C(F)(F)OC(F)(F)C(F)(CC(=O)CC(C)=O)C(F)(F)F.
What is the InChIKey of 6-[difluoro(1,1,2-trifluoroprop-2-enoxy)methyl]-6,7,7,7-tetrafluoroheptane-2,4-dione?
The InChIKey is JTMYBNIYTDMOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F9O3/c1-5(21)3-7(22)4-8(13,10(16,17)18)11(19,20)23-9(14,15)6(2)12/h2-4H2,1H3.
What are the key properties of 6-[difluoro(1,1,2-trifluoroprop-2-enoxy)methyl]-6,7,7,7-tetrafluoroheptane-2,4-dione?
6-[difluoro(1,1,2-trifluoroprop-2-enoxy)methyl]-6,7,7,7-tetrafluoroheptane-2,4-dione has a molecular weight of 360.17 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[difluoro(1,1,2-trifluoroprop-2-enoxy)methyl]-6,7,7,7-tetrafluoroheptane-2,4-dione is sourced from PubChem (CID 58864074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).