6-amino-3-iodo-2-(trifluoromethyl)benzoic acid

C8H5F3INO2 — CID 131300034

IUPAC6-amino-3-iodo-2-(trifluoromethyl)benzoic acid
SMILESNc1ccc(I)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H5F3INO2/c9-8(10,11)6-3(12)1-2-4(13)5(6)7(14)15/h1-2H,13H2,(H,14,15)
InChIKeyGSXKZKCVNKZROJ-UHFFFAOYSA-N
MW331.03 g/mol
LogP2.59
Rot. Bonds1

About 6-amino-3-iodo-2-(trifluoromethyl)benzoic acid

6-amino-3-iodo-2-(trifluoromethyl)benzoic acid (PubChem CID 131300034) has the molecular formula C8H5F3INO2 and a molecular weight of 331.03 g/mol. Its IUPAC name is 6-amino-3-iodo-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name6-amino-3-iodo-2-(trifluoromethyl)benzoic acid
PubChem CID131300034
Molecular FormulaC8H5F3INO2
Molecular Weight331.03 g/mol
Exact Mass330.93
IUPAC Name6-amino-3-iodo-2-(trifluoromethyl)benzoic acid
SMILESNc1ccc(I)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H5F3INO2/c9-8(10,11)6-3(12)1-2-4(13)5(6)7(14)15/h1-2H,13H2,(H,14,15)
InChIKeyGSXKZKCVNKZROJ-UHFFFAOYSA-N
XLogP2.59
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.03
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-iodo-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 6-amino-3-iodo-2-(trifluoromethyl)benzoic acid (CID 131300034) is 6-amino-3-iodo-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 6-amino-3-iodo-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 6-amino-3-iodo-2-(trifluoromethyl)benzoic acid is Nc1ccc(I)c(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 6-amino-3-iodo-2-(trifluoromethyl)benzoic acid?
The InChIKey is GSXKZKCVNKZROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3INO2/c9-8(10,11)6-3(12)1-2-4(13)5(6)7(14)15/h1-2H,13H2,(H,14,15).
What are the key properties of 6-amino-3-iodo-2-(trifluoromethyl)benzoic acid?
6-amino-3-iodo-2-(trifluoromethyl)benzoic acid has a molecular weight of 331.03 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-iodo-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 131300034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).