2-amino-3-methyl-4-(trifluoromethyl)-5-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid

C13H9F6N3O2 — CID 157229801

IUPAC2-amino-3-methyl-4-(trifluoromethyl)-5-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid
SMILESCc1c(N)c(C(=O)O)cc(-n2cnc(C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C13H9F6N3O2/c1-5-9(13(17,18)19)7(2-6(10(5)20)11(23)24)22-3-8(21-4-22)12(14,15)16/h2-4H,20H2,1H3,(H,23,24)
InChIKeyATYVBQNAWBFKED-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.50
Rot. Bonds2

About 2-amino-3-methyl-4-(trifluoromethyl)-5-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid

2-amino-3-methyl-4-(trifluoromethyl)-5-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid (PubChem CID 157229801) has the molecular formula C13H9F6N3O2 and a molecular weight of 353.22 g/mol. Its IUPAC name is 2-amino-3-methyl-4-(trifluoromethyl)-5-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-methyl-4-(trifluoromethyl)-5-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid
PubChem CID157229801
Molecular FormulaC13H9F6N3O2
Molecular Weight353.22 g/mol
Exact Mass353.06
IUPAC Name2-amino-3-methyl-4-(trifluoromethyl)-5-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid
SMILESCc1c(N)c(C(=O)O)cc(-n2cnc(C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C13H9F6N3O2/c1-5-9(13(17,18)19)7(2-6(10(5)20)11(23)24)22-3-8(21-4-22)12(14,15)16/h2-4H,20H2,1H3,(H,23,24)
InChIKeyATYVBQNAWBFKED-UHFFFAOYSA-N
XLogP3.50
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid
CID 175004307
2-amino-3-methyl-5-(trifluoromethyl)benzoic acid
CID 122548214
2-amino-3,4,5-trimethylbenzoic acid
CID 22633906
5-borono-2-(trifluoromethyl)pyridine-4-carboxylic acid
CID 91882810
1-(2-fluorophenyl)-4-(trifluoromethyl)imidazole
CID 154447473
1-methyl-4-(trifluoromethyl)imidazole
CID 12785667
6-[3-oxo-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 70300519
2,4,6-trimethyl-3,5-bis(trifluoromethyl)aniline
CID 71327551
6-amino-2,7-dimethyl-1,3-benzothiazole-5-carboxylic acid
CID 167472743
5-amino-2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 82389859
6-(difluoromethyl)-5-methyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118814694
4-amino-2-(trifluoromethyl)pyridine-3,5-dicarboxylic acid
CID 67931571

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-4-(trifluoromethyl)-5-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid?
The IUPAC name of 2-amino-3-methyl-4-(trifluoromethyl)-5-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid (CID 157229801) is 2-amino-3-methyl-4-(trifluoromethyl)-5-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid.
What is the SMILES notation for 2-amino-3-methyl-4-(trifluoromethyl)-5-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid?
The canonical SMILES for 2-amino-3-methyl-4-(trifluoromethyl)-5-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid is Cc1c(N)c(C(=O)O)cc(-n2cnc(C(F)(F)F)c2)c1C(F)(F)F.
What is the InChIKey of 2-amino-3-methyl-4-(trifluoromethyl)-5-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid?
The InChIKey is ATYVBQNAWBFKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6N3O2/c1-5-9(13(17,18)19)7(2-6(10(5)20)11(23)24)22-3-8(21-4-22)12(14,15)16/h2-4H,20H2,1H3,(H,23,24).
What are the key properties of 2-amino-3-methyl-4-(trifluoromethyl)-5-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid?
2-amino-3-methyl-4-(trifluoromethyl)-5-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid has a molecular weight of 353.22 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-4-(trifluoromethyl)-5-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid is sourced from PubChem (CID 157229801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).