2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid

C13H8F4N2O2 — CID 83207097

IUPAC2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid
SMILESNc1c(F)ccc(Nc2c(F)cc(F)cc2F)c1C(=O)O
InChIInChI=1S/C13H8F4N2O2/c14-5-3-7(16)12(8(17)4-5)19-9-2-1-6(15)11(18)10(9)13(20)21/h1-4,19H,18H2,(H,20,21)
InChIKeyHLWNGILLDUKLEF-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.27
Rot. Bonds3

About 2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid

2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid (PubChem CID 83207097) has the molecular formula C13H8F4N2O2 and a molecular weight of 300.21 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid
PubChem CID83207097
Molecular FormulaC13H8F4N2O2
Molecular Weight300.21 g/mol
Exact Mass300.05
IUPAC Name2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid
SMILESNc1c(F)ccc(Nc2c(F)cc(F)cc2F)c1C(=O)O
InChIInChI=1S/C13H8F4N2O2/c14-5-3-7(16)12(8(17)4-5)19-9-2-1-6(15)11(18)10(9)13(20)21/h1-4,19H,18H2,(H,20,21)
InChIKeyHLWNGILLDUKLEF-UHFFFAOYSA-N
XLogP3.27
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid (CID 83207097) is 2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid is Nc1c(F)ccc(Nc2c(F)cc(F)cc2F)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid?
The InChIKey is HLWNGILLDUKLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N2O2/c14-5-3-7(16)12(8(17)4-5)19-9-2-1-6(15)11(18)10(9)13(20)21/h1-4,19H,18H2,(H,20,21).
What are the key properties of 2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid?
2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid has a molecular weight of 300.21 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid is sourced from PubChem (CID 83207097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).