2-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)-1H-pyrrole-3-carboxylic acid

C9H8F4N2O3 — CID 114032541

IUPAC2-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)C(F)(F)C(F)F)c1C(=O)O
InChIInChI=1S/C9H8F4N2O3/c1-3-5(6(16)17)4(2-14-3)15-8(18)9(12,13)7(10)11/h2,7,14H,1H3,(H,15,18)(H,16,17)
InChIKeyAOLFUVKROHVEDE-UHFFFAOYSA-N
MW268.17 g/mol
LogP1.86
Rot. Bonds4

About 2-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)-1H-pyrrole-3-carboxylic acid

2-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)-1H-pyrrole-3-carboxylic acid (PubChem CID 114032541) has the molecular formula C9H8F4N2O3 and a molecular weight of 268.17 g/mol. Its IUPAC name is 2-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)-1H-pyrrole-3-carboxylic acid
PubChem CID114032541
Molecular FormulaC9H8F4N2O3
Molecular Weight268.17 g/mol
Exact Mass268.05
IUPAC Name2-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)C(F)(F)C(F)F)c1C(=O)O
InChIInChI=1S/C9H8F4N2O3/c1-3-5(6(16)17)4(2-14-3)15-8(18)9(12,13)7(10)11/h2,7,14H,1H3,(H,15,18)(H,16,17)
InChIKeyAOLFUVKROHVEDE-UHFFFAOYSA-N
XLogP1.86
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.17
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)-1H-pyrrole-3-carboxylic acid (CID 114032541) is 2-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)-1H-pyrrole-3-carboxylic acid is Cc1[nH]cc(NC(=O)C(F)(F)C(F)F)c1C(=O)O.
What is the InChIKey of 2-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)-1H-pyrrole-3-carboxylic acid?
The InChIKey is AOLFUVKROHVEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N2O3/c1-3-5(6(16)17)4(2-14-3)15-8(18)9(12,13)7(10)11/h2,7,14H,1H3,(H,15,18)(H,16,17).
What are the key properties of 2-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)-1H-pyrrole-3-carboxylic acid?
2-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)-1H-pyrrole-3-carboxylic acid has a molecular weight of 268.17 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,2,3,3-tetrafluoropropanoylamino)-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 114032541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).