5-pentyl-2-(trifluoromethyl)-1H-imidazole-4-carboxylic acid

C10H13F3N2O2 — CID 71255714

IUPAC5-pentyl-2-(trifluoromethyl)-1H-imidazole-4-carboxylic acid
SMILESCCCCCc1[nH]c(C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C10H13F3N2O2/c1-2-3-4-5-6-7(8(16)17)15-9(14-6)10(11,12)13/h2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyGWJVMCRTTFRIEE-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.86
Rot. Bonds5

About 5-pentyl-2-(trifluoromethyl)-1H-imidazole-4-carboxylic acid

5-pentyl-2-(trifluoromethyl)-1H-imidazole-4-carboxylic acid (PubChem CID 71255714) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 5-pentyl-2-(trifluoromethyl)-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-pentyl-2-(trifluoromethyl)-1H-imidazole-4-carboxylic acid
PubChem CID71255714
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name5-pentyl-2-(trifluoromethyl)-1H-imidazole-4-carboxylic acid
SMILESCCCCCc1[nH]c(C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C10H13F3N2O2/c1-2-3-4-5-6-7(8(16)17)15-9(14-6)10(11,12)13/h2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyGWJVMCRTTFRIEE-UHFFFAOYSA-N
XLogP2.86
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2-(trifluoromethyl)-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-pentyl-2-(trifluoromethyl)-1H-imidazole-4-carboxylic acid (CID 71255714) is 5-pentyl-2-(trifluoromethyl)-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-pentyl-2-(trifluoromethyl)-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-pentyl-2-(trifluoromethyl)-1H-imidazole-4-carboxylic acid is CCCCCc1[nH]c(C(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-pentyl-2-(trifluoromethyl)-1H-imidazole-4-carboxylic acid?
The InChIKey is GWJVMCRTTFRIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-2-3-4-5-6-7(8(16)17)15-9(14-6)10(11,12)13/h2-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-pentyl-2-(trifluoromethyl)-1H-imidazole-4-carboxylic acid?
5-pentyl-2-(trifluoromethyl)-1H-imidazole-4-carboxylic acid has a molecular weight of 250.22 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-(trifluoromethyl)-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 71255714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).