2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecyl(dimethyl)azaniumyl]acetate

C14H13F16NO2 — CID 138394375

IUPAC2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecyl(dimethyl)azaniumyl]acetate
SMILESC[N+](C)(CCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C14H13F16NO2/c1-31(2,5-7(32)33)4-3-6(15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)30/h6H,3-5H2,1-2H3
InChIKeyDYECIQLCZJYVHI-UHFFFAOYSA-N
MW531.23 g/mol
LogP3.91
Rot. Bonds11

About 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecyl(dimethyl)azaniumyl]acetate

2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecyl(dimethyl)azaniumyl]acetate (PubChem CID 138394375) has the molecular formula C14H13F16NO2 and a molecular weight of 531.23 g/mol. Its IUPAC name is 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecyl(dimethyl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecyl(dimethyl)azaniumyl]acetate
PubChem CID138394375
Molecular FormulaC14H13F16NO2
Molecular Weight531.23 g/mol
Exact Mass531.07
IUPAC Name2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecyl(dimethyl)azaniumyl]acetate
SMILESC[N+](C)(CCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C14H13F16NO2/c1-31(2,5-7(32)33)4-3-6(15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)30/h6H,3-5H2,1-2H3
InChIKeyDYECIQLCZJYVHI-UHFFFAOYSA-N
XLogP3.91
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.23
LogP ≤ 53.91
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-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecyl(dimethyl)azaniumyl]acetate?
The IUPAC name of 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecyl(dimethyl)azaniumyl]acetate (CID 138394375) is 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecyl(dimethyl)azaniumyl]acetate.
What is the SMILES notation for 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecyl(dimethyl)azaniumyl]acetate?
The canonical SMILES for 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecyl(dimethyl)azaniumyl]acetate is C[N+](C)(CCC(F)C(F)(F)C(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-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecyl(dimethyl)azaniumyl]acetate?
The InChIKey is DYECIQLCZJYVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F16NO2/c1-31(2,5-7(32)33)4-3-6(15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)30/h6H,3-5H2,1-2H3.
What are the key properties of 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecyl(dimethyl)azaniumyl]acetate?
2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecyl(dimethyl)azaniumyl]acetate has a molecular weight of 531.23 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodecyl(dimethyl)azaniumyl]acetate is sourced from PubChem (CID 138394375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).