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

C8H5BrF3NO3 — CID 118834468

IUPAC4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid
SMILESNc1ccc(C(=O)O)c(Br)c1OC(F)(F)F
InChIInChI=1S/C8H5BrF3NO3/c9-5-3(7(14)15)1-2-4(13)6(5)16-8(10,11)12/h1-2H,13H2,(H,14,15)
InChIKeyIRDGYFHPNZEOFN-UHFFFAOYSA-N
MW300.03 g/mol
LogP2.63
Rot. Bonds2

About 4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid

4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid (PubChem CID 118834468) has the molecular formula C8H5BrF3NO3 and a molecular weight of 300.03 g/mol. Its IUPAC name is 4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid
PubChem CID118834468
Molecular FormulaC8H5BrF3NO3
Molecular Weight300.03 g/mol
Exact Mass298.94
IUPAC Name4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid
SMILESNc1ccc(C(=O)O)c(Br)c1OC(F)(F)F
InChIInChI=1S/C8H5BrF3NO3/c9-5-3(7(14)15)1-2-4(13)6(5)16-8(10,11)12/h1-2H,13H2,(H,14,15)
InChIKeyIRDGYFHPNZEOFN-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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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid (CID 118834468) is 4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid is Nc1ccc(C(=O)O)c(Br)c1OC(F)(F)F.
What is the InChIKey of 4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid?
The InChIKey is IRDGYFHPNZEOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO3/c9-5-3(7(14)15)1-2-4(13)6(5)16-8(10,11)12/h1-2H,13H2,(H,14,15).
What are the key properties of 4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid?
4-amino-2-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 4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 118834468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).