2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid

C12H7BrF3N3O2 — CID 115296111

IUPAC2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1cc(Nc2nccc(C(F)(F)F)n2)ccc1Br
InChIInChI=1S/C12H7BrF3N3O2/c13-8-2-1-6(5-7(8)10(20)21)18-11-17-4-3-9(19-11)12(14,15)16/h1-5H,(H,20,21)(H,17,18,19)
InChIKeyYLFGZAQDJFIMFO-UHFFFAOYSA-N
MW362.11 g/mol
LogP3.70
Rot. Bonds3

About 2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid

2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 115296111) has the molecular formula C12H7BrF3N3O2 and a molecular weight of 362.11 g/mol. Its IUPAC name is 2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
PubChem CID115296111
Molecular FormulaC12H7BrF3N3O2
Molecular Weight362.11 g/mol
Exact Mass360.97
IUPAC Name2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1cc(Nc2nccc(C(F)(F)F)n2)ccc1Br
InChIInChI=1S/C12H7BrF3N3O2/c13-8-2-1-6(5-7(8)10(20)21)18-11-17-4-3-9(19-11)12(14,15)16/h1-5H,(H,20,21)(H,17,18,19)
InChIKeyYLFGZAQDJFIMFO-UHFFFAOYSA-N
XLogP3.70
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.11
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]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

2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 107793354
2-bromo-5-[(4-cyanopyrimidin-2-yl)amino]benzoic acid
CID 107543129
N-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 133340861
2-bromo-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]benzoic acid
CID 115974233
2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid
CID 115296056
2-hydroxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307592
2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294804
2-(2-fluoroethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294806
3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 129010764
4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid
CID 118126839
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
CID 58456297
2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine
CID 36574929

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid (CID 115296111) is 2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1cc(Nc2nccc(C(F)(F)F)n2)ccc1Br.
What is the InChIKey of 2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is YLFGZAQDJFIMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF3N3O2/c13-8-2-1-6(5-7(8)10(20)21)18-11-17-4-3-9(19-11)12(14,15)16/h1-5H,(H,20,21)(H,17,18,19).
What are the key properties of 2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 362.11 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 115296111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).