2-carboxy-4,5-dichlorobenzoate;[3-(trifluoromethyl)phenyl]azanium

C15H10Cl2F3NO4 — CID 139073498

IUPAC2-carboxy-4,5-dichlorobenzoate;[3-(trifluoromethyl)phenyl]azanium
SMILESO=C([O-])c1cc(Cl)c(Cl)cc1C(=O)O.[NH3+]c1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H4Cl2O4.C7H6F3N/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10;8-7(9,10)5-2-1-3-6(11)4-5/h1-2H,(H,11,12)(H,13,14);1-4H,11H2
InChIKeyYTWKHOPZHJLICG-UHFFFAOYSA-N
MW396.15 g/mol
LogP2.63
Rot. Bonds2

About 2-carboxy-4,5-dichlorobenzoate;[3-(trifluoromethyl)phenyl]azanium

2-carboxy-4,5-dichlorobenzoate;[3-(trifluoromethyl)phenyl]azanium (PubChem CID 139073498) has the molecular formula C15H10Cl2F3NO4 and a molecular weight of 396.15 g/mol. Its IUPAC name is 2-carboxy-4,5-dichlorobenzoate;[3-(trifluoromethyl)phenyl]azanium.

Molecular Properties

Compound Name2-carboxy-4,5-dichlorobenzoate;[3-(trifluoromethyl)phenyl]azanium
PubChem CID139073498
Molecular FormulaC15H10Cl2F3NO4
Molecular Weight396.15 g/mol
Exact Mass394.99
IUPAC Name2-carboxy-4,5-dichlorobenzoate;[3-(trifluoromethyl)phenyl]azanium
SMILESO=C([O-])c1cc(Cl)c(Cl)cc1C(=O)O.[NH3+]c1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H4Cl2O4.C7H6F3N/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10;8-7(9,10)5-2-1-3-6(11)4-5/h1-2H,(H,11,12)(H,13,14);1-4H,11H2
InChIKeyYTWKHOPZHJLICG-UHFFFAOYSA-N
XLogP2.63
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.15
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-carboxy-4,5-dichlorobenzoate;[3-(trifluoromethyl)phenyl]azanium 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-carboxy-4,5-dichlorobenzoate;[3-(trifluoromethyl)phenyl]azanium?
The IUPAC name of 2-carboxy-4,5-dichlorobenzoate;[3-(trifluoromethyl)phenyl]azanium (CID 139073498) is 2-carboxy-4,5-dichlorobenzoate;[3-(trifluoromethyl)phenyl]azanium.
What is the SMILES notation for 2-carboxy-4,5-dichlorobenzoate;[3-(trifluoromethyl)phenyl]azanium?
The canonical SMILES for 2-carboxy-4,5-dichlorobenzoate;[3-(trifluoromethyl)phenyl]azanium is O=C([O-])c1cc(Cl)c(Cl)cc1C(=O)O.[NH3+]c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-carboxy-4,5-dichlorobenzoate;[3-(trifluoromethyl)phenyl]azanium?
The InChIKey is YTWKHOPZHJLICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2O4.C7H6F3N/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10;8-7(9,10)5-2-1-3-6(11)4-5/h1-2H,(H,11,12)(H,13,14);1-4H,11H2.
What are the key properties of 2-carboxy-4,5-dichlorobenzoate;[3-(trifluoromethyl)phenyl]azanium?
2-carboxy-4,5-dichlorobenzoate;[3-(trifluoromethyl)phenyl]azanium has a molecular weight of 396.15 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4,5-dichlorobenzoate;[3-(trifluoromethyl)phenyl]azanium is sourced from PubChem (CID 139073498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).