(4-carboxy-2-fluorophenyl)-ethynyl-dimethylazanium

C11H11FNO2+ — CID 118884121

IUPAC(4-carboxy-2-fluorophenyl)-ethynyl-dimethylazanium
SMILESC#C[N+](C)(C)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H10FNO2/c1-4-13(2,3)10-6-5-8(11(14)15)7-9(10)12/h1,5-7H,2-3H3/p+1
InChIKeyJXWJHLAWHQSKLX-UHFFFAOYSA-O
MW208.21 g/mol
LogP1.68
Rot. Bonds2

About (4-carboxy-2-fluorophenyl)-ethynyl-dimethylazanium

(4-carboxy-2-fluorophenyl)-ethynyl-dimethylazanium (PubChem CID 118884121) has the molecular formula C11H11FNO2+ and a molecular weight of 208.21 g/mol. Its IUPAC name is (4-carboxy-2-fluorophenyl)-ethynyl-dimethylazanium.

Molecular Properties

Compound Name(4-carboxy-2-fluorophenyl)-ethynyl-dimethylazanium
PubChem CID118884121
Molecular FormulaC11H11FNO2+
Molecular Weight208.21 g/mol
Exact Mass208.08
IUPAC Name(4-carboxy-2-fluorophenyl)-ethynyl-dimethylazanium
SMILESC#C[N+](C)(C)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H10FNO2/c1-4-13(2,3)10-6-5-8(11(14)15)7-9(10)12/h1,5-7H,2-3H3/p+1
InChIKeyJXWJHLAWHQSKLX-UHFFFAOYSA-O
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-carboxy-2-fluorophenyl)-ethynyl-dimethylazanium?
The IUPAC name of (4-carboxy-2-fluorophenyl)-ethynyl-dimethylazanium (CID 118884121) is (4-carboxy-2-fluorophenyl)-ethynyl-dimethylazanium.
What is the SMILES notation for (4-carboxy-2-fluorophenyl)-ethynyl-dimethylazanium?
The canonical SMILES for (4-carboxy-2-fluorophenyl)-ethynyl-dimethylazanium is C#C[N+](C)(C)c1ccc(C(=O)O)cc1F.
What is the InChIKey of (4-carboxy-2-fluorophenyl)-ethynyl-dimethylazanium?
The InChIKey is JXWJHLAWHQSKLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10FNO2/c1-4-13(2,3)10-6-5-8(11(14)15)7-9(10)12/h1,5-7H,2-3H3/p+1.
What are the key properties of (4-carboxy-2-fluorophenyl)-ethynyl-dimethylazanium?
(4-carboxy-2-fluorophenyl)-ethynyl-dimethylazanium has a molecular weight of 208.21 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-2-fluorophenyl)-ethynyl-dimethylazanium is sourced from PubChem (CID 118884121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).