2-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azaniumyl]acetate

C12H12F13NO2 — CID 3073036

IUPAC2-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azaniumyl]acetate
SMILESC[N+](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C12H12F13NO2/c1-26(2,5-6(27)28)4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-5H2,1-2H3
InChIKeyGAEUOVYQCKBCJA-UHFFFAOYSA-N
MW449.21 g/mol
LogP2.94
Rot. Bonds9

About 2-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azaniumyl]acetate

2-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azaniumyl]acetate (PubChem CID 3073036) has the molecular formula C12H12F13NO2 and a molecular weight of 449.21 g/mol. Its IUPAC name is 2-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azaniumyl]acetate
PubChem CID3073036
Molecular FormulaC12H12F13NO2
Molecular Weight449.21 g/mol
Exact Mass449.07
IUPAC Name2-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azaniumyl]acetate
SMILESC[N+](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C12H12F13NO2/c1-26(2,5-6(27)28)4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-5H2,1-2H3
InChIKeyGAEUOVYQCKBCJA-UHFFFAOYSA-N
XLogP2.94
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.21
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azaniumyl]acetate?
The IUPAC name of 2-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azaniumyl]acetate (CID 3073036) is 2-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azaniumyl]acetate is C[N+](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-].
What is the InChIKey of 2-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azaniumyl]acetate?
The InChIKey is GAEUOVYQCKBCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F13NO2/c1-26(2,5-6(27)28)4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-5H2,1-2H3.
What are the key properties of 2-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azaniumyl]acetate?
2-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azaniumyl]acetate has a molecular weight of 449.21 g/mol, XLogP of 2.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)azaniumyl]acetate is sourced from PubChem (CID 3073036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).