3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid

C11H9BrF3NO4 — CID 103206033

IUPAC3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
SMILESO=C(COCC(F)(F)F)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C11H9BrF3NO4/c12-7-3-6(10(18)19)1-2-8(7)16-9(17)4-20-5-11(13,14)15/h1-3H,4-5H2,(H,16,17)(H,18,19)
InChIKeyGUNYRMJOJMZREE-UHFFFAOYSA-N
MW356.09 g/mol
LogP2.66
Rot. Bonds5

About 3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid

3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid (PubChem CID 103206033) has the molecular formula C11H9BrF3NO4 and a molecular weight of 356.09 g/mol. Its IUPAC name is 3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
PubChem CID103206033
Molecular FormulaC11H9BrF3NO4
Molecular Weight356.09 g/mol
Exact Mass354.97
IUPAC Name3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
SMILESO=C(COCC(F)(F)F)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C11H9BrF3NO4/c12-7-3-6(10(18)19)1-2-8(7)16-9(17)4-20-5-11(13,14)15/h1-3H,4-5H2,(H,16,17)(H,18,19)
InChIKeyGUNYRMJOJMZREE-UHFFFAOYSA-N
XLogP2.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.09
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
CID 103205666
4-bromo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
CID 103205874
N-(4-bromo-2-cyanophenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103816393
N-(2-bromo-4-carbamothioylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 107789933
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
N-(2-bromo-3-pyridinyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103819467
N-(2-methyl-4-sulfamoylphenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103208716
3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 63051967
3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid
CID 107702612
N-(2-chloro-4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103799782
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide
CID 114001897
N-(3-bromoquinolin-8-yl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103208586

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid?
The IUPAC name of 3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid (CID 103206033) is 3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid is O=C(COCC(F)(F)F)Nc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid?
The InChIKey is GUNYRMJOJMZREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO4/c12-7-3-6(10(18)19)1-2-8(7)16-9(17)4-20-5-11(13,14)15/h1-3H,4-5H2,(H,16,17)(H,18,19).
What are the key properties of 3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid?
3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid has a molecular weight of 356.09 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 103206033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).