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

C8H5BrF3NO3 — CID 118829327

IUPAC4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid
SMILESNc1cc(Br)c(C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C8H5BrF3NO3/c9-4-2-5(13)6(16-8(10,11)12)1-3(4)7(14)15/h1-2H,13H2,(H,14,15)
InChIKeyVEJUIPCKIQIIDM-UHFFFAOYSA-N
MW300.03 g/mol
LogP2.63
Rot. Bonds2

About 4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid

4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid (PubChem CID 118829327) has the molecular formula C8H5BrF3NO3 and a molecular weight of 300.03 g/mol. Its IUPAC name is 4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid
PubChem CID118829327
Molecular FormulaC8H5BrF3NO3
Molecular Weight300.03 g/mol
Exact Mass298.94
IUPAC Name4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid
SMILESNc1cc(Br)c(C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C8H5BrF3NO3/c9-4-2-5(13)6(16-8(10,11)12)1-3(4)7(14)15/h1-2H,13H2,(H,14,15)
InChIKeyVEJUIPCKIQIIDM-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-chloro-5-(trifluoromethoxy)benzoic acid
CID 86682805
2-amino-5-bromo-3-(trifluoromethoxy)benzoic acid
CID 131364248
5-bromo-4-chloro-2-(trifluoromethoxy)aniline
CID 121227608
5-bromo-2-(trifluoromethoxy)-4-(trifluoromethyl)aniline
CID 134629385
4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine
CID 26985379
2-amino-5-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 118997560
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
4-amino-2-bromo-5-sulfanylbenzoic acid
CID 91874793
methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate
CID 18925647
4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid
CID 118834468
3-amino-4-fluoro-5-(trifluoromethoxy)benzoic acid
CID 134649980
1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone
CID 171005603

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid (CID 118829327) is 4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid is Nc1cc(Br)c(C(=O)O)cc1OC(F)(F)F.
What is the InChIKey of 4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid?
The InChIKey is VEJUIPCKIQIIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO3/c9-4-2-5(13)6(16-8(10,11)12)1-3(4)7(14)15/h1-2H,13H2,(H,14,15).
What are the key properties of 4-amino-2-bromo-5-(trifluoromethoxy)benzoic acid?
4-amino-2-bromo-5-(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-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 118829327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).