2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid

C8H5F4NO3 — CID 119018842

IUPAC2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid
SMILESNc1c(OC(F)(F)F)ccc(F)c1C(=O)O
InChIInChI=1S/C8H5F4NO3/c9-3-1-2-4(16-8(10,11)12)6(13)5(3)7(14)15/h1-2H,13H2,(H,14,15)
InChIKeyLJYDPJANDZKTOW-UHFFFAOYSA-N
MW239.12 g/mol
LogP2.00
Rot. Bonds2

About 2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid

2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid (PubChem CID 119018842) has the molecular formula C8H5F4NO3 and a molecular weight of 239.12 g/mol. Its IUPAC name is 2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid
PubChem CID119018842
Molecular FormulaC8H5F4NO3
Molecular Weight239.12 g/mol
Exact Mass239.02
IUPAC Name2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid
SMILESNc1c(OC(F)(F)F)ccc(F)c1C(=O)O
InChIInChI=1S/C8H5F4NO3/c9-3-1-2-4(16-8(10,11)12)6(13)5(3)7(14)15/h1-2H,13H2,(H,14,15)
InChIKeyLJYDPJANDZKTOW-UHFFFAOYSA-N
XLogP2.00
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-fluoro-6-(trifluoromethoxy)aniline
CID 118995381
2-amino-6-(trifluoromethoxy)benzoic acid
CID 11096155
2-amino-3-(cyclopropylmethoxy)-6-fluorobenzoic acid
CID 103586472
2-amino-4-fluorobenzene-1,3-dicarboxylic acid
CID 121254589
6-chloro-2-fluoro-3-(trifluoromethoxy)benzoic acid
CID 10171499
2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
CID 137406797
2-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 130092242
3-amino-6-fluorophthalic acid
CID 142417413
2-amino-3-cyano-6-fluorobenzoic acid
CID 171010658
2-amino-3-fluoro-6-(2-iodophenoxy)benzoic acid
CID 83215477
3-amino-4-fluoro-5-(trifluoromethoxy)benzoic acid
CID 134649980
(E)-3-[3-amino-2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134624085

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid (CID 119018842) is 2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid is Nc1c(OC(F)(F)F)ccc(F)c1C(=O)O.
What is the InChIKey of 2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid?
The InChIKey is LJYDPJANDZKTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO3/c9-3-1-2-4(16-8(10,11)12)6(13)5(3)7(14)15/h1-2H,13H2,(H,14,15).
What are the key properties of 2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid?
2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid has a molecular weight of 239.12 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 119018842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).