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

C11H9F3N2O2 — CID 144527829

IUPAC4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid
SMILESC=C/C=C(\C=C)c1nc(C(F)(F)F)[nH]c1C(=O)O
InChIInChI=1S/C11H9F3N2O2/c1-3-5-6(4-2)7-8(9(17)18)16-10(15-7)11(12,13)14/h3-5H,1-2H2,(H,15,16)(H,17,18)/b6-5+
InChIKeyYHPLHFOBAARVNY-AATRIKPKSA-N
MW258.20 g/mol
LogP2.88
Rot. Bonds4

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

4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid (PubChem CID 144527829) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid
PubChem CID144527829
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid
SMILESC=C/C=C(\C=C)c1nc(C(F)(F)F)[nH]c1C(=O)O
InChIInChI=1S/C11H9F3N2O2/c1-3-5-6(4-2)7-8(9(17)18)16-10(15-7)11(12,13)14/h3-5H,1-2H2,(H,15,16)(H,17,18)/b6-5+
InChIKeyYHPLHFOBAARVNY-AATRIKPKSA-N
XLogP2.88
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-cyclohepta-1,6-dien-1-yl-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid
CID 90339381
4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylic acid
CID 67476921
2,5-bis(prop-2-enyl)-1H-imidazole-4-carboxylic acid
CID 140242260
sodium 4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate
CID 140579634
sodium;ethane;4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate
CID 143992147
4-[(1Z)-1-hydroxybuta-1,3-dienyl]-2-propyl-1H-imidazole-5-carboxylic acid
CID 164138233
5-prop-2-enyl-1H-imidazole-2,4-dicarboxylic acid
CID 174390840
methyl 4-prop-1-en-2-yl-2-propyl-1H-imidazole-5-carboxylate
CID 158911901

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid (CID 144527829) is 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid is C=C/C=C(\C=C)c1nc(C(F)(F)F)[nH]c1C(=O)O.
What is the InChIKey of 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid?
The InChIKey is YHPLHFOBAARVNY-AATRIKPKSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-3-5-6(4-2)7-8(9(17)18)16-10(15-7)11(12,13)14/h3-5H,1-2H2,(H,15,16)(H,17,18)/b6-5+.
What are the key properties of 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid?
4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid has a molecular weight of 258.20 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-hexa-1,3,5-trien-3-yl]-2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 144527829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).