4-bromo-2-(ethylamino)-3-(2,2,2-trifluoroethoxy)benzoic acid

C11H11BrF3NO3 — CID 22621017

IUPAC4-bromo-2-(ethylamino)-3-(2,2,2-trifluoroethoxy)benzoic acid
SMILESCCNc1c(C(=O)O)ccc(Br)c1OCC(F)(F)F
InChIInChI=1S/C11H11BrF3NO3/c1-2-16-8-6(10(17)18)3-4-7(12)9(8)19-5-11(13,14)15/h3-4,16H,2,5H2,1H3,(H,17,18)
InChIKeyVXKLQVSHLLGQNW-UHFFFAOYSA-N
MW342.11 g/mol
LogP3.52
Rot. Bonds5

About 4-bromo-2-(ethylamino)-3-(2,2,2-trifluoroethoxy)benzoic acid

4-bromo-2-(ethylamino)-3-(2,2,2-trifluoroethoxy)benzoic acid (PubChem CID 22621017) has the molecular formula C11H11BrF3NO3 and a molecular weight of 342.11 g/mol. Its IUPAC name is 4-bromo-2-(ethylamino)-3-(2,2,2-trifluoroethoxy)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(ethylamino)-3-(2,2,2-trifluoroethoxy)benzoic acid
PubChem CID22621017
Molecular FormulaC11H11BrF3NO3
Molecular Weight342.11 g/mol
Exact Mass340.99
IUPAC Name4-bromo-2-(ethylamino)-3-(2,2,2-trifluoroethoxy)benzoic acid
SMILESCCNc1c(C(=O)O)ccc(Br)c1OCC(F)(F)F
InChIInChI=1S/C11H11BrF3NO3/c1-2-16-8-6(10(17)18)3-4-7(12)9(8)19-5-11(13,14)15/h3-4,16H,2,5H2,1H3,(H,17,18)
InChIKeyVXKLQVSHLLGQNW-UHFFFAOYSA-N
XLogP3.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2-(ethylamino)-3-(2,2,2-trifluoroethoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61391092
methyl 4-bromo-2-nitro-3-(2,2,2-trifluoroethoxy)benzoate
CID 157010640
3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid
CID 43622512
2-(ethylamino)benzene-1,3-dicarboxylic acid
CID 141058126
N-[[3-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
CID 61390095
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61490443
3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326440
5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342
4-bromo-2-butoxy-3-fluorobenzoic acid
CID 177115483
4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid
CID 121344753
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(ethylamino)-3-(2,2,2-trifluoroethoxy)benzoic acid?
The IUPAC name of 4-bromo-2-(ethylamino)-3-(2,2,2-trifluoroethoxy)benzoic acid (CID 22621017) is 4-bromo-2-(ethylamino)-3-(2,2,2-trifluoroethoxy)benzoic acid.
What is the SMILES notation for 4-bromo-2-(ethylamino)-3-(2,2,2-trifluoroethoxy)benzoic acid?
The canonical SMILES for 4-bromo-2-(ethylamino)-3-(2,2,2-trifluoroethoxy)benzoic acid is CCNc1c(C(=O)O)ccc(Br)c1OCC(F)(F)F.
What is the InChIKey of 4-bromo-2-(ethylamino)-3-(2,2,2-trifluoroethoxy)benzoic acid?
The InChIKey is VXKLQVSHLLGQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO3/c1-2-16-8-6(10(17)18)3-4-7(12)9(8)19-5-11(13,14)15/h3-4,16H,2,5H2,1H3,(H,17,18).
What are the key properties of 4-bromo-2-(ethylamino)-3-(2,2,2-trifluoroethoxy)benzoic acid?
4-bromo-2-(ethylamino)-3-(2,2,2-trifluoroethoxy)benzoic acid has a molecular weight of 342.11 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(ethylamino)-3-(2,2,2-trifluoroethoxy)benzoic acid is sourced from PubChem (CID 22621017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).