4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid

C11H9BrF3NO2 — CID 113465202

IUPAC4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
SMILESC=C(Br)CNc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C11H9BrF3NO2/c1-6(12)5-16-7-2-3-8(10(17)18)9(4-7)11(13,14)15/h2-4,16H,1,5H2,(H,17,18)
InChIKeyOTXJMGRGAPGAOA-UHFFFAOYSA-N
MW324.10 g/mol
LogP3.72
Rot. Bonds4

About 4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid

4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid (PubChem CID 113465202) has the molecular formula C11H9BrF3NO2 and a molecular weight of 324.10 g/mol. Its IUPAC name is 4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
PubChem CID113465202
Molecular FormulaC11H9BrF3NO2
Molecular Weight324.10 g/mol
Exact Mass322.98
IUPAC Name4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
SMILESC=C(Br)CNc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C11H9BrF3NO2/c1-6(12)5-16-7-2-3-8(10(17)18)9(4-7)11(13,14)15/h2-4,16H,1,5H2,(H,17,18)
InChIKeyOTXJMGRGAPGAOA-UHFFFAOYSA-N
XLogP3.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)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

4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
CID 114619119
2-[4-carbamoyl-3-(trifluoromethyl)anilino]acetic acid
CID 43320600
4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709782
4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
CID 63962749
4-(2-sulfamoylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711833
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid
CID 62711723
4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62710278
4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid
CID 63963605
4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709477
4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711712
4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid
CID 107420706

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid (CID 113465202) is 4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid is C=C(Br)CNc1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid?
The InChIKey is OTXJMGRGAPGAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO2/c1-6(12)5-16-7-2-3-8(10(17)18)9(4-7)11(13,14)15/h2-4,16H,1,5H2,(H,17,18).
What are the key properties of 4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid?
4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid has a molecular weight of 324.10 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 113465202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).