(1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-trimethylazanium

C11H11F13NO2+ — CID 23104846

IUPAC(1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-trimethylazanium
SMILESC[N+](C)(C)C(C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F13NO2/c1-25(2,3)4(5(26)27)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4H,1-3H3/p+1
InChIKeyFKXYPMRASRYFHE-UHFFFAOYSA-O
MW436.19 g/mol
LogP3.88
Rot. Bonds7

About (1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-trimethylazanium

(1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-trimethylazanium (PubChem CID 23104846) has the molecular formula C11H11F13NO2+ and a molecular weight of 436.19 g/mol. Its IUPAC name is (1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-trimethylazanium.

Molecular Properties

Compound Name(1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-trimethylazanium
PubChem CID23104846
Molecular FormulaC11H11F13NO2+
Molecular Weight436.19 g/mol
Exact Mass436.06
IUPAC Name(1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-trimethylazanium
SMILESC[N+](C)(C)C(C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F13NO2/c1-25(2,3)4(5(26)27)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4H,1-3H3/p+1
InChIKeyFKXYPMRASRYFHE-UHFFFAOYSA-O
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.19
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-trimethylazanium?
The IUPAC name of (1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-trimethylazanium (CID 23104846) is (1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-trimethylazanium.
What is the SMILES notation for (1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-trimethylazanium?
The canonical SMILES for (1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-trimethylazanium is C[N+](C)(C)C(C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-trimethylazanium?
The InChIKey is FKXYPMRASRYFHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10F13NO2/c1-25(2,3)4(5(26)27)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4H,1-3H3/p+1.
What are the key properties of (1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-trimethylazanium?
(1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-trimethylazanium has a molecular weight of 436.19 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-trimethylazanium is sourced from PubChem (CID 23104846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).