(2-amino-5-chloropyridin-1-ium-1-yl) 2,2,2-trifluoroacetate

C7H5ClF3N2O2+ — CID 91414866

IUPAC(2-amino-5-chloropyridin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESNc1ccc(Cl)c[n+]1OC(=O)C(F)(F)F
InChIInChI=1S/C7H4ClF3N2O2/c8-4-1-2-5(12)13(3-4)15-6(14)7(9,10)11/h1-3,12H/p+1
InChIKeyWVVZJRQUYVQQTO-UHFFFAOYSA-O
MW241.58 g/mol
LogP0.73
Rot. Bonds1

About (2-amino-5-chloropyridin-1-ium-1-yl) 2,2,2-trifluoroacetate

(2-amino-5-chloropyridin-1-ium-1-yl) 2,2,2-trifluoroacetate (PubChem CID 91414866) has the molecular formula C7H5ClF3N2O2+ and a molecular weight of 241.58 g/mol. Its IUPAC name is (2-amino-5-chloropyridin-1-ium-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-amino-5-chloropyridin-1-ium-1-yl) 2,2,2-trifluoroacetate
PubChem CID91414866
Molecular FormulaC7H5ClF3N2O2+
Molecular Weight241.58 g/mol
Exact Mass241.00
IUPAC Name(2-amino-5-chloropyridin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESNc1ccc(Cl)c[n+]1OC(=O)C(F)(F)F
InChIInChI=1S/C7H4ClF3N2O2/c8-4-1-2-5(12)13(3-4)15-6(14)7(9,10)11/h1-3,12H/p+1
InChIKeyWVVZJRQUYVQQTO-UHFFFAOYSA-O
XLogP0.73
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.58
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5-chloropyridin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-amino-5-chloropyridin-1-ium-1-yl) 2,2,2-trifluoroacetate (CID 91414866) is (2-amino-5-chloropyridin-1-ium-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-amino-5-chloropyridin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-amino-5-chloropyridin-1-ium-1-yl) 2,2,2-trifluoroacetate is Nc1ccc(Cl)c[n+]1OC(=O)C(F)(F)F.
What is the InChIKey of (2-amino-5-chloropyridin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is WVVZJRQUYVQQTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H4ClF3N2O2/c8-4-1-2-5(12)13(3-4)15-6(14)7(9,10)11/h1-3,12H/p+1.
What are the key properties of (2-amino-5-chloropyridin-1-ium-1-yl) 2,2,2-trifluoroacetate?
(2-amino-5-chloropyridin-1-ium-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 241.58 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-chloropyridin-1-ium-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 91414866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).