1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid

C12H9F3N2O2 — CID 86276970

IUPAC1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid
SMILESO=C(O)c1nccn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-1-8(2-4-9)7-17-6-5-16-10(17)11(18)19/h1-6H,7H2,(H,18,19)
InChIKeyZFSDMZSXZJAZHR-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.65
Rot. Bonds3

About 1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid

1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid (PubChem CID 86276970) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid
PubChem CID86276970
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid
SMILESO=C(O)c1nccn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-1-8(2-4-9)7-17-6-5-16-10(17)11(18)19/h1-6H,7H2,(H,18,19)
InChIKeyZFSDMZSXZJAZHR-UHFFFAOYSA-N
XLogP2.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid?
The IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid (CID 86276970) is 1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid.
What is the SMILES notation for 1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid?
The canonical SMILES for 1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid is O=C(O)c1nccn1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid?
The InChIKey is ZFSDMZSXZJAZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-1-8(2-4-9)7-17-6-5-16-10(17)11(18)19/h1-6H,7H2,(H,18,19).
What are the key properties of 1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid?
1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid is sourced from PubChem (CID 86276970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).