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

C9H6BrF3O3 — CID 61391092

IUPAC3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid
SMILESO=C(O)c1cccc(Br)c1OCC(F)(F)F
InChIInChI=1S/C9H6BrF3O3/c10-6-3-1-2-5(8(14)15)7(6)16-4-9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKeyCYDJPYZBPNHOIH-UHFFFAOYSA-N
MW299.04 g/mol
LogP3.09
Rot. Bonds3

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

3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid (PubChem CID 61391092) has the molecular formula C9H6BrF3O3 and a molecular weight of 299.04 g/mol. Its IUPAC name is 3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid
PubChem CID61391092
Molecular FormulaC9H6BrF3O3
Molecular Weight299.04 g/mol
Exact Mass297.95
IUPAC Name3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid
SMILESO=C(O)c1cccc(Br)c1OCC(F)(F)F
InChIInChI=1S/C9H6BrF3O3/c10-6-3-1-2-5(8(14)15)7(6)16-4-9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKeyCYDJPYZBPNHOIH-UHFFFAOYSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.04
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-2-(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-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61490443
3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326440
3-bromo-2-(2-hydroxyethoxy)benzoic acid
CID 61391225
3-bromo-2-(3-methoxypropoxy)benzoic acid
CID 61391132
4-bromo-2-(ethylamino)-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22621017
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644
3-bromo-2-[(4-iodophenyl)methoxy]benzoic acid
CID 65478431
3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107116283
3-bromo-2-[(2-methylphenyl)methoxy]benzoic acid
CID 61391214
3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 112612202
3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid
CID 65496714
3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid
CID 106929648

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid?
The IUPAC name of 3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid (CID 61391092) is 3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid?
The canonical SMILES for 3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid is O=C(O)c1cccc(Br)c1OCC(F)(F)F.
What is the InChIKey of 3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid?
The InChIKey is CYDJPYZBPNHOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O3/c10-6-3-1-2-5(8(14)15)7(6)16-4-9(11,12)13/h1-3H,4H2,(H,14,15).
What are the key properties of 3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid?
3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid has a molecular weight of 299.04 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid is sourced from PubChem (CID 61391092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).