1-[4-methyl-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid

C12H9F3N2O2 — CID 23444961

IUPAC1-[4-methyl-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
SMILESCc1ccc(-n2cnc(C(=O)O)c2)cc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O2/c1-7-2-3-8(4-9(7)12(13,14)15)17-5-10(11(18)19)16-6-17/h2-6H,1H3,(H,18,19)
InChIKeyNGBGDIRFPNRXRV-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.90
Rot. Bonds2

About 1-[4-methyl-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid

1-[4-methyl-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid (PubChem CID 23444961) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 1-[4-methyl-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-methyl-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
PubChem CID23444961
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name1-[4-methyl-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
SMILESCc1ccc(-n2cnc(C(=O)O)c2)cc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O2/c1-7-2-3-8(4-9(7)12(13,14)15)17-5-10(11(18)19)16-6-17/h2-6H,1H3,(H,18,19)
InChIKeyNGBGDIRFPNRXRV-UHFFFAOYSA-N
XLogP2.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid (CID 23444961) is 1-[4-methyl-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-methyl-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[4-methyl-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid is Cc1ccc(-n2cnc(C(=O)O)c2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-methyl-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid?
The InChIKey is NGBGDIRFPNRXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-7-2-3-8(4-9(7)12(13,14)15)17-5-10(11(18)19)16-6-17/h2-6H,1H3,(H,18,19).
What are the key properties of 1-[4-methyl-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid?
1-[4-methyl-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 23444961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).