2-amino-4-(5-fluoro-2-pyridinyl)-3-iodo-5-(trifluoromethyl)benzoic acid

C13H7F4IN2O2 — CID 164541892

IUPAC2-amino-4-(5-fluoro-2-pyridinyl)-3-iodo-5-(trifluoromethyl)benzoic acid
SMILESNc1c(C(=O)O)cc(C(F)(F)F)c(-c2ccc(F)cn2)c1I
InChIInChI=1S/C13H7F4IN2O2/c14-5-1-2-8(20-4-5)9-7(13(15,16)17)3-6(12(21)22)11(19)10(9)18/h1-4H,19H2,(H,21,22)
InChIKeyMCPQOKHATIUZHU-UHFFFAOYSA-N
MW426.11 g/mol
LogP3.79
Rot. Bonds2

About 2-amino-4-(5-fluoro-2-pyridinyl)-3-iodo-5-(trifluoromethyl)benzoic acid

2-amino-4-(5-fluoro-2-pyridinyl)-3-iodo-5-(trifluoromethyl)benzoic acid (PubChem CID 164541892) has the molecular formula C13H7F4IN2O2 and a molecular weight of 426.11 g/mol. Its IUPAC name is 2-amino-4-(5-fluoro-2-pyridinyl)-3-iodo-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(5-fluoro-2-pyridinyl)-3-iodo-5-(trifluoromethyl)benzoic acid
PubChem CID164541892
Molecular FormulaC13H7F4IN2O2
Molecular Weight426.11 g/mol
Exact Mass425.95
IUPAC Name2-amino-4-(5-fluoro-2-pyridinyl)-3-iodo-5-(trifluoromethyl)benzoic acid
SMILESNc1c(C(=O)O)cc(C(F)(F)F)c(-c2ccc(F)cn2)c1I
InChIInChI=1S/C13H7F4IN2O2/c14-5-1-2-8(20-4-5)9-7(13(15,16)17)3-6(12(21)22)11(19)10(9)18/h1-4H,19H2,(H,21,22)
InChIKeyMCPQOKHATIUZHU-UHFFFAOYSA-N
XLogP3.79
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.11
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-4-(5-fluoro-2-pyridinyl)-3-iodo-5-(trifluoromethyl)benzoic 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-amino-4-(5-fluoro-2-pyridinyl)-3-iodo-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-amino-4-(5-fluoro-2-pyridinyl)-3-iodo-5-(trifluoromethyl)benzoic acid (CID 164541892) is 2-amino-4-(5-fluoro-2-pyridinyl)-3-iodo-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-amino-4-(5-fluoro-2-pyridinyl)-3-iodo-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-amino-4-(5-fluoro-2-pyridinyl)-3-iodo-5-(trifluoromethyl)benzoic acid is Nc1c(C(=O)O)cc(C(F)(F)F)c(-c2ccc(F)cn2)c1I.
What is the InChIKey of 2-amino-4-(5-fluoro-2-pyridinyl)-3-iodo-5-(trifluoromethyl)benzoic acid?
The InChIKey is MCPQOKHATIUZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4IN2O2/c14-5-1-2-8(20-4-5)9-7(13(15,16)17)3-6(12(21)22)11(19)10(9)18/h1-4H,19H2,(H,21,22).
What are the key properties of 2-amino-4-(5-fluoro-2-pyridinyl)-3-iodo-5-(trifluoromethyl)benzoic acid?
2-amino-4-(5-fluoro-2-pyridinyl)-3-iodo-5-(trifluoromethyl)benzoic acid has a molecular weight of 426.11 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-fluoro-2-pyridinyl)-3-iodo-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 164541892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).