2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]imidazole-4-carboxylic acid

C12H9F3N2O2 — CID 176524300

IUPAC2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]imidazole-4-carboxylic acid
SMILESC=C(/C=C\C(=C/C)C(F)(F)F)C1=NC(C(=O)O)=C=N1
InChIInChI=1S/C12H9F3N2O2/c1-3-8(12(13,14)15)5-4-7(2)10-16-6-9(17-10)11(18)19/h3-5H,2H2,1H3,(H,18,19)/b5-4-,8-3+
InChIKeyXKFGDUYFKJRNOG-UEQFWHKLSA-N
MW270.21 g/mol
LogP2.66
Rot. Bonds4

About 2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]imidazole-4-carboxylic acid

2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]imidazole-4-carboxylic acid (PubChem CID 176524300) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]imidazole-4-carboxylic acid
PubChem CID176524300
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]imidazole-4-carboxylic acid
SMILESC=C(/C=C\C(=C/C)C(F)(F)F)C1=NC(C(=O)O)=C=N1
InChIInChI=1S/C12H9F3N2O2/c1-3-8(12(13,14)15)5-4-7(2)10-16-6-9(17-10)11(18)19/h3-5H,2H2,1H3,(H,18,19)/b5-4-,8-3+
InChIKeyXKFGDUYFKJRNOG-UEQFWHKLSA-N
XLogP2.66
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]imidazole-4-carboxylic acid?
The IUPAC name of 2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]imidazole-4-carboxylic acid (CID 176524300) is 2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]imidazole-4-carboxylic acid is C=C(/C=C\C(=C/C)C(F)(F)F)C1=NC(C(=O)O)=C=N1.
What is the InChIKey of 2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]imidazole-4-carboxylic acid?
The InChIKey is XKFGDUYFKJRNOG-UEQFWHKLSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-3-8(12(13,14)15)5-4-7(2)10-16-6-9(17-10)11(18)19/h3-5H,2H2,1H3,(H,18,19)/b5-4-,8-3+.
What are the key properties of 2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]imidazole-4-carboxylic acid?
2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]imidazole-4-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 176524300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).