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

C11H14F3NO2 — CID 67749702

IUPAC4-pentyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
SMILESCCCCCc1cc(C(=O)O)[nH]c1C(F)(F)F
InChIInChI=1S/C11H14F3NO2/c1-2-3-4-5-7-6-8(10(16)17)15-9(7)11(12,13)14/h6,15H,2-5H2,1H3,(H,16,17)
InChIKeyMBNOYKNQBZJJCM-UHFFFAOYSA-N
MW249.23 g/mol
LogP3.46
Rot. Bonds5

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

4-pentyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 67749702) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 4-pentyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-pentyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
PubChem CID67749702
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name4-pentyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
SMILESCCCCCc1cc(C(=O)O)[nH]c1C(F)(F)F
InChIInChI=1S/C11H14F3NO2/c1-2-3-4-5-7-6-8(10(16)17)15-9(7)11(12,13)14/h6,15H,2-5H2,1H3,(H,16,17)
InChIKeyMBNOYKNQBZJJCM-UHFFFAOYSA-N
XLogP3.46
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 4-pentyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-pentyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid (CID 67749702) is 4-pentyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-pentyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-pentyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid is CCCCCc1cc(C(=O)O)[nH]c1C(F)(F)F.
What is the InChIKey of 4-pentyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is MBNOYKNQBZJJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2/c1-2-3-4-5-7-6-8(10(16)17)15-9(7)11(12,13)14/h6,15H,2-5H2,1H3,(H,16,17).
What are the key properties of 4-pentyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
4-pentyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 249.23 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 67749702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).