5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylic acid

C12H9F3N2O3 — CID 53404401

IUPAC5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c(-c2ccc(OC(F)(F)F)cc2)nc1C(=O)O
InChIInChI=1S/C12H9F3N2O3/c1-6-9(11(18)19)17-10(16-6)7-2-4-8(5-3-7)20-12(13,14)15/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyGYMIAEKZKVADAB-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.98
Rot. Bonds3

About 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylic acid

5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylic acid (PubChem CID 53404401) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylic acid
PubChem CID53404401
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c(-c2ccc(OC(F)(F)F)cc2)nc1C(=O)O
InChIInChI=1S/C12H9F3N2O3/c1-6-9(11(18)19)17-10(16-6)7-2-4-8(5-3-7)20-12(13,14)15/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyGYMIAEKZKVADAB-UHFFFAOYSA-N
XLogP2.98
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylic acid (CID 53404401) is 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylic acid is Cc1[nH]c(-c2ccc(OC(F)(F)F)cc2)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylic acid?
The InChIKey is GYMIAEKZKVADAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-6-9(11(18)19)17-10(16-6)7-2-4-8(5-3-7)20-12(13,14)15/h2-5H,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylic acid?
5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylic acid has a molecular weight of 286.21 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 53404401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).