4-cyclohepta-1,6-dien-1-yl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid

C12H11F3N2O2 — CID 90339381

IUPAC4-cyclohepta-1,6-dien-1-yl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]c(C(F)(F)F)nc1C1=CCCCC=C1
InChIInChI=1S/C12H11F3N2O2/c13-12(14,15)11-16-8(9(17-11)10(18)19)7-5-3-1-2-4-6-7/h3,5-6H,1-2,4H2,(H,16,17)(H,18,19)
InChIKeyJRHPWZMMDQFFMV-UHFFFAOYSA-N
MW272.23 g/mol
LogP3.25
Rot. Bonds2

About 4-cyclohepta-1,6-dien-1-yl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid

4-cyclohepta-1,6-dien-1-yl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid (PubChem CID 90339381) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 4-cyclohepta-1,6-dien-1-yl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-cyclohepta-1,6-dien-1-yl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid
PubChem CID90339381
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name4-cyclohepta-1,6-dien-1-yl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]c(C(F)(F)F)nc1C1=CCCCC=C1
InChIInChI=1S/C12H11F3N2O2/c13-12(14,15)11-16-8(9(17-11)10(18)19)7-5-3-1-2-4-6-7/h3,5-6H,1-2,4H2,(H,16,17)(H,18,19)
InChIKeyJRHPWZMMDQFFMV-UHFFFAOYSA-N
XLogP3.25
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-1,6-dien-1-yl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-cyclohepta-1,6-dien-1-yl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid (CID 90339381) is 4-cyclohepta-1,6-dien-1-yl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-cyclohepta-1,6-dien-1-yl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-cyclohepta-1,6-dien-1-yl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid is O=C(O)c1[nH]c(C(F)(F)F)nc1C1=CCCCC=C1.
What is the InChIKey of 4-cyclohepta-1,6-dien-1-yl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid?
The InChIKey is JRHPWZMMDQFFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c13-12(14,15)11-16-8(9(17-11)10(18)19)7-5-3-1-2-4-6-7/h3,5-6H,1-2,4H2,(H,16,17)(H,18,19).
What are the key properties of 4-cyclohepta-1,6-dien-1-yl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid?
4-cyclohepta-1,6-dien-1-yl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid has a molecular weight of 272.23 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-1,6-dien-1-yl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 90339381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).