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

C12H13F12NO2 — CID 138394373

IUPAC2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate
SMILESC[N+](C)(CCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C12H13F12NO2/c1-25(2,5-7(26)27)4-3-6(13)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)24/h6H,3-5H2,1-2H3
InChIKeyUHCSCHGCOSOIRD-UHFFFAOYSA-N
MW431.22 g/mol
LogP2.64
Rot. Bonds9

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

2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate (PubChem CID 138394373) has the molecular formula C12H13F12NO2 and a molecular weight of 431.22 g/mol. Its IUPAC name is 2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate
PubChem CID138394373
Molecular FormulaC12H13F12NO2
Molecular Weight431.22 g/mol
Exact Mass431.08
IUPAC Name2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate
SMILESC[N+](C)(CCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C12H13F12NO2/c1-25(2,5-7(26)27)4-3-6(13)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)24/h6H,3-5H2,1-2H3
InChIKeyUHCSCHGCOSOIRD-UHFFFAOYSA-N
XLogP2.64
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.22
LogP ≤ 52.64
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-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate?
The IUPAC name of 2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate (CID 138394373) is 2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate.
What is the SMILES notation for 2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate?
The canonical SMILES for 2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate is C[N+](C)(CCC(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-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate?
The InChIKey is UHCSCHGCOSOIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F12NO2/c1-25(2,5-7(26)27)4-3-6(13)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)24/h6H,3-5H2,1-2H3.
What are the key properties of 2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate?
2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate has a molecular weight of 431.22 g/mol, XLogP of 2.64, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate is sourced from PubChem (CID 138394373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).