2,5,5-trifluoro-1,3,2-dioxaluminane-4,6-dione cyanide

C4AlF3NO4- — CID 153499442

IUPAC2,5,5-trifluoro-1,3,2-dioxaluminane-4,6-dione cyanide
SMILESO=C1O[Al](F)OC(=O)C1(F)F.[C-]#N
InChIInChI=1S/C3H2F2O4.CN.Al.FH/c4-3(5,1(6)7)2(8)9;1-2;;/h(H,6,7)(H,8,9);;;1H/q;-1;+3;/p-3
InChIKeyLKHBJVNOTHXAAK-UHFFFAOYSA-K
MW210.02 g/mol
LogP-0.23
Rot. Bonds

About 2,5,5-trifluoro-1,3,2-dioxaluminane-4,6-dione cyanide

2,5,5-trifluoro-1,3,2-dioxaluminane-4,6-dione cyanide (PubChem CID 153499442) has the molecular formula C4AlF3NO4- and a molecular weight of 210.02 g/mol. Its IUPAC name is 2,5,5-trifluoro-1,3,2-dioxaluminane-4,6-dione cyanide.

Molecular Properties

Compound Name2,5,5-trifluoro-1,3,2-dioxaluminane-4,6-dione cyanide
PubChem CID153499442
Molecular FormulaC4AlF3NO4-
Molecular Weight210.02 g/mol
Exact Mass209.96
IUPAC Name2,5,5-trifluoro-1,3,2-dioxaluminane-4,6-dione cyanide
SMILESO=C1O[Al](F)OC(=O)C1(F)F.[C-]#N
InChIInChI=1S/C3H2F2O4.CN.Al.FH/c4-3(5,1(6)7)2(8)9;1-2;;/h(H,6,7)(H,8,9);;;1H/q;-1;+3;/p-3
InChIKeyLKHBJVNOTHXAAK-UHFFFAOYSA-K
XLogP-0.23
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.02
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,5,5-trifluoro-1,3,2-dioxaluminane-4,6-dione cyanide 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

4-fluoro-3,5-dioxa-4-aluminabicyclo[5.2.2]undeca-1(9),7,10-triene-2,6-dione
CID 133064959
3,3-difluoro-4-methylideneoxolane-2,5-dione
CID 175355116
4-(difluoromethylidene)-3,3-difluorooxetan-2-one
CID 87774361
2,2,3,3-tetrafluorocyclopropan-1-one
CID 175052799
3-ethyl-3-fluorooxetane-2,4-dione
CID 174939367
3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone
CID 159857892
4,4-difluoro-3,5-dioxooxolane-2-carboxylic acid
CID 168864370
3,4-difluoro-3,4-dimethylpyrrolidine-2,5-dione
CID 20593696
3,4,4,5-tetrafluoro-3,5-bis(trifluoromethyl)oxane-2,6-dione
CID 87925233
lithium 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone
CID 159857891
1,2,6,7-tetrafluoro-4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 122647230
13-oxadispiro[4.0.66.25]tetradecan-14-one
CID 10465651

Frequently Asked Questions

What is the IUPAC name of 2,5,5-trifluoro-1,3,2-dioxaluminane-4,6-dione cyanide?
The IUPAC name of 2,5,5-trifluoro-1,3,2-dioxaluminane-4,6-dione cyanide (CID 153499442) is 2,5,5-trifluoro-1,3,2-dioxaluminane-4,6-dione cyanide.
What is the SMILES notation for 2,5,5-trifluoro-1,3,2-dioxaluminane-4,6-dione cyanide?
The canonical SMILES for 2,5,5-trifluoro-1,3,2-dioxaluminane-4,6-dione cyanide is O=C1O[Al](F)OC(=O)C1(F)F.[C-]#N.
What is the InChIKey of 2,5,5-trifluoro-1,3,2-dioxaluminane-4,6-dione cyanide?
The InChIKey is LKHBJVNOTHXAAK-UHFFFAOYSA-K. The full InChI is InChI=1S/C3H2F2O4.CN.Al.FH/c4-3(5,1(6)7)2(8)9;1-2;;/h(H,6,7)(H,8,9);;;1H/q;-1;+3;/p-3.
What are the key properties of 2,5,5-trifluoro-1,3,2-dioxaluminane-4,6-dione cyanide?
2,5,5-trifluoro-1,3,2-dioxaluminane-4,6-dione cyanide has a molecular weight of 210.02 g/mol, XLogP of -0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trifluoro-1,3,2-dioxaluminane-4,6-dione cyanide is sourced from PubChem (CID 153499442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).