2-amino-5-bromo-3-(trifluoromethoxy)benzoic acid

C8H5BrF3NO3 — CID 131364248

IUPAC2-amino-5-bromo-3-(trifluoromethoxy)benzoic acid
SMILESNc1c(OC(F)(F)F)cc(Br)cc1C(=O)O
InChIInChI=1S/C8H5BrF3NO3/c9-3-1-4(7(14)15)6(13)5(2-3)16-8(10,11)12/h1-2H,13H2,(H,14,15)
InChIKeyWHPSTHVAKVTWIV-UHFFFAOYSA-N
MW300.03 g/mol
LogP2.63
Rot. Bonds2

About 2-amino-5-bromo-3-(trifluoromethoxy)benzoic acid

2-amino-5-bromo-3-(trifluoromethoxy)benzoic acid (PubChem CID 131364248) has the molecular formula C8H5BrF3NO3 and a molecular weight of 300.03 g/mol. Its IUPAC name is 2-amino-5-bromo-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-5-bromo-3-(trifluoromethoxy)benzoic acid
PubChem CID131364248
Molecular FormulaC8H5BrF3NO3
Molecular Weight300.03 g/mol
Exact Mass298.94
IUPAC Name2-amino-5-bromo-3-(trifluoromethoxy)benzoic acid
SMILESNc1c(OC(F)(F)F)cc(Br)cc1C(=O)O
InChIInChI=1S/C8H5BrF3NO3/c9-3-1-4(7(14)15)6(13)5(2-3)16-8(10,11)12/h1-2H,13H2,(H,14,15)
InChIKeyWHPSTHVAKVTWIV-UHFFFAOYSA-N
XLogP2.63
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.03
LogP ≤ 52.63
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

4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid
CID 118829327
3,5-dibromo-2-(trifluoromethoxy)benzoic acid
CID 154611943
2-amino-4-bromo-6-(trifluoromethoxy)benzamide
CID 119024469
2-amino-5-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 118997560
2-(aminomethyl)-4-bromo-6-(trifluoromethoxy)aniline
CID 131397948
1-(2-amino-5-bromo-3-methoxyphenyl)ethanone
CID 118922526
5-bromo-2-(trifluoromethoxy)benzamide
CID 155804273
4-bromo-2-chloro-5-(trifluoromethoxy)benzoic acid
CID 86682805
5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid
CID 170909659
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463
methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
CID 134645546

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-amino-5-bromo-3-(trifluoromethoxy)benzoic acid (CID 131364248) is 2-amino-5-bromo-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-amino-5-bromo-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-amino-5-bromo-3-(trifluoromethoxy)benzoic acid is Nc1c(OC(F)(F)F)cc(Br)cc1C(=O)O.
What is the InChIKey of 2-amino-5-bromo-3-(trifluoromethoxy)benzoic acid?
The InChIKey is WHPSTHVAKVTWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO3/c9-3-1-4(7(14)15)6(13)5(2-3)16-8(10,11)12/h1-2H,13H2,(H,14,15).
What are the key properties of 2-amino-5-bromo-3-(trifluoromethoxy)benzoic acid?
2-amino-5-bromo-3-(trifluoromethoxy)benzoic acid has a molecular weight of 300.03 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-amino-5-bromo-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 131364248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).