5-(fluoromethyl)-4-[(2E)-3-fluoropenta-2,4-dienyl]-1H-pyrrole-2-carboxylic acid

C11H11F2NO2 — CID 142936259

IUPAC5-(fluoromethyl)-4-[(2E)-3-fluoropenta-2,4-dienyl]-1H-pyrrole-2-carboxylic acid
SMILESC=C/C(F)=C\Cc1cc(C(=O)O)[nH]c1CF
InChIInChI=1S/C11H11F2NO2/c1-2-8(13)4-3-7-5-9(11(15)16)14-10(7)6-12/h2,4-5,14H,1,3,6H2,(H,15,16)/b8-4+
InChIKeyUDDHHEBAFIZWNV-XBXARRHUSA-N
MW227.21 g/mol
LogP2.76
Rot. Bonds5

About 5-(fluoromethyl)-4-[(2E)-3-fluoropenta-2,4-dienyl]-1H-pyrrole-2-carboxylic acid

5-(fluoromethyl)-4-[(2E)-3-fluoropenta-2,4-dienyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 142936259) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is 5-(fluoromethyl)-4-[(2E)-3-fluoropenta-2,4-dienyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(fluoromethyl)-4-[(2E)-3-fluoropenta-2,4-dienyl]-1H-pyrrole-2-carboxylic acid
PubChem CID142936259
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name5-(fluoromethyl)-4-[(2E)-3-fluoropenta-2,4-dienyl]-1H-pyrrole-2-carboxylic acid
SMILESC=C/C(F)=C\Cc1cc(C(=O)O)[nH]c1CF
InChIInChI=1S/C11H11F2NO2/c1-2-8(13)4-3-7-5-9(11(15)16)14-10(7)6-12/h2,4-5,14H,1,3,6H2,(H,15,16)/b8-4+
InChIKeyUDDHHEBAFIZWNV-XBXARRHUSA-N
XLogP2.76
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethyl)-4-[(2E)-3-fluoropenta-2,4-dienyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(fluoromethyl)-4-[(2E)-3-fluoropenta-2,4-dienyl]-1H-pyrrole-2-carboxylic acid (CID 142936259) is 5-(fluoromethyl)-4-[(2E)-3-fluoropenta-2,4-dienyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(fluoromethyl)-4-[(2E)-3-fluoropenta-2,4-dienyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(fluoromethyl)-4-[(2E)-3-fluoropenta-2,4-dienyl]-1H-pyrrole-2-carboxylic acid is C=C/C(F)=C\Cc1cc(C(=O)O)[nH]c1CF.
What is the InChIKey of 5-(fluoromethyl)-4-[(2E)-3-fluoropenta-2,4-dienyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is UDDHHEBAFIZWNV-XBXARRHUSA-N. The full InChI is InChI=1S/C11H11F2NO2/c1-2-8(13)4-3-7-5-9(11(15)16)14-10(7)6-12/h2,4-5,14H,1,3,6H2,(H,15,16)/b8-4+.
What are the key properties of 5-(fluoromethyl)-4-[(2E)-3-fluoropenta-2,4-dienyl]-1H-pyrrole-2-carboxylic acid?
5-(fluoromethyl)-4-[(2E)-3-fluoropenta-2,4-dienyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 227.21 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethyl)-4-[(2E)-3-fluoropenta-2,4-dienyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 142936259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).