2-[(2-chloro-4-pyridinyl)oxy]acetic acid;2,2,2-trifluoroacetic acid

C9H7ClF3NO5 — CID 118108597

IUPAC2-[(2-chloro-4-pyridinyl)oxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)COc1ccnc(Cl)c1
InChIInChI=1S/C7H6ClNO3.C2HF3O2/c8-6-3-5(1-2-9-6)12-4-7(10)11;3-2(4,5)1(6)7/h1-3H,4H2,(H,10,11);(H,6,7)
InChIKeyKBGVYNWBHRLJEF-UHFFFAOYSA-N
MW301.60 g/mol
LogP1.83
Rot. Bonds3

About 2-[(2-chloro-4-pyridinyl)oxy]acetic acid;2,2,2-trifluoroacetic acid

2-[(2-chloro-4-pyridinyl)oxy]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 118108597) has the molecular formula C9H7ClF3NO5 and a molecular weight of 301.60 g/mol. Its IUPAC name is 2-[(2-chloro-4-pyridinyl)oxy]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-pyridinyl)oxy]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID118108597
Molecular FormulaC9H7ClF3NO5
Molecular Weight301.60 g/mol
Exact Mass301.00
IUPAC Name2-[(2-chloro-4-pyridinyl)oxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)COc1ccnc(Cl)c1
InChIInChI=1S/C7H6ClNO3.C2HF3O2/c8-6-3-5(1-2-9-6)12-4-7(10)11;3-2(4,5)1(6)7/h1-3H,4H2,(H,10,11);(H,6,7)
InChIKeyKBGVYNWBHRLJEF-UHFFFAOYSA-N
XLogP1.83
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.60
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[(2-chloro-4-pyridinyl)oxy]acetic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-pyridinyl)oxy]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-chloro-4-pyridinyl)oxy]acetic acid;2,2,2-trifluoroacetic acid (CID 118108597) is 2-[(2-chloro-4-pyridinyl)oxy]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-chloro-4-pyridinyl)oxy]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-chloro-4-pyridinyl)oxy]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)COc1ccnc(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-pyridinyl)oxy]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KBGVYNWBHRLJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO3.C2HF3O2/c8-6-3-5(1-2-9-6)12-4-7(10)11;3-2(4,5)1(6)7/h1-3H,4H2,(H,10,11);(H,6,7).
What are the key properties of 2-[(2-chloro-4-pyridinyl)oxy]acetic acid;2,2,2-trifluoroacetic acid?
2-[(2-chloro-4-pyridinyl)oxy]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 301.60 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-pyridinyl)oxy]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118108597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).