1-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-1-ium-2-carboxylic acid

Name: 1-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-1-ium-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₁₅FNO₂+ — CID 121436548

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-1-ium-2-carboxylic acid

SMILESCC[N+]1(Cc2ccccc2F)C=CC=C1C(=O)O

InChIInChI=1S/C14H14FNO2/c1-2-16(9-5-8-13(16)14(17)18)10-11-6-3-4-7-12(11)15/h3-9H,2,10H2,1H3/p+1

InChIKeyBPMNZJWDEBFZKS-UHFFFAOYSA-O

MW248.28 g/mol

LogP2.66

Rot. Bonds4

About 1-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-1-ium-2-carboxylic acid

1-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-1-ium-2-carboxylic acid (PubChem CID 121436548) has the molecular formula C₁₄H₁₅FNO₂+ and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name	1-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-1-ium-2-carboxylic acid
PubChem CID	121436548
Molecular Formula	C₁₄H₁₅FNO₂+
Molecular Weight	248.28 g/mol
Exact Mass	248.11
IUPAC Name	1-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-1-ium-2-carboxylic acid
SMILES	CC[N+]1(Cc2ccccc2F)C=CC=C1C(=O)O
InChI	InChI=1S/C14H14FNO2/c1-2-16(9-5-8-13(16)14(17)18)10-11-6-3-4-7-12(11)15/h3-9H,2,10H2,1H3/p+1
InChIKey	BPMNZJWDEBFZKS-UHFFFAOYSA-O
XLogP	2.66
TPSA	37.30 Å²
H-Bond Donors	1
H-Bond Acceptors	1
Rotatable Bonds	4
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	248.28
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-1-ium-2-carboxylic acid?

The IUPAC name of 1-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-1-ium-2-carboxylic acid (CID 121436548) is 1-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-1-ium-2-carboxylic acid.

What is the SMILES notation for 1-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-1-ium-2-carboxylic acid?

The canonical SMILES for 1-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-1-ium-2-carboxylic acid is CC[N+]1(Cc2ccccc2F)C=CC=C1C(=O)O.

What is the InChIKey of 1-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-1-ium-2-carboxylic acid?

The InChIKey is BPMNZJWDEBFZKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14FNO2/c1-2-16(9-5-8-13(16)14(17)18)10-11-6-3-4-7-12(11)15/h3-9H,2,10H2,1H3/p+1.

What are the key properties of 1-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-1-ium-2-carboxylic acid?

1-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-1-ium-2-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-1-ium-2-carboxylic acid is sourced from PubChem (CID 121436548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 121436548 — identifiers, structure, computed properties (public domain)

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