2-[dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]azaniumyl]acetate

C10H10F11NO3 — CID 140686863

IUPAC2-[dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]azaniumyl]acetate
SMILESC[N+](C)(CC(=O)[O-])CC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F11NO3/c1-22(2,3-5(23)24)4-6(11,8(14,15)16)25-10(20,21)7(12,13)9(17,18)19/h3-4H2,1-2H3
InChIKeyAHNKJUYYYUKHAR-UHFFFAOYSA-N
MW401.17 g/mol
LogP1.85
Rot. Bonds7

About 2-[dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]azaniumyl]acetate

2-[dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]azaniumyl]acetate (PubChem CID 140686863) has the molecular formula C10H10F11NO3 and a molecular weight of 401.17 g/mol. Its IUPAC name is 2-[dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]azaniumyl]acetate
PubChem CID140686863
Molecular FormulaC10H10F11NO3
Molecular Weight401.17 g/mol
Exact Mass401.05
IUPAC Name2-[dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]azaniumyl]acetate
SMILESC[N+](C)(CC(=O)[O-])CC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F11NO3/c1-22(2,3-5(23)24)4-6(11,8(14,15)16)25-10(20,21)7(12,13)9(17,18)19/h3-4H2,1-2H3
InChIKeyAHNKJUYYYUKHAR-UHFFFAOYSA-N
XLogP1.85
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.17
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]azaniumyl]acetate (CID 140686863) is 2-[dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]azaniumyl]acetate is C[N+](C)(CC(=O)[O-])CC(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]azaniumyl]acetate?
The InChIKey is AHNKJUYYYUKHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F11NO3/c1-22(2,3-5(23)24)4-6(11,8(14,15)16)25-10(20,21)7(12,13)9(17,18)19/h3-4H2,1-2H3.
What are the key properties of 2-[dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]azaniumyl]acetate?
2-[dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]azaniumyl]acetate has a molecular weight of 401.17 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl]azaniumyl]acetate is sourced from PubChem (CID 140686863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).