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

C14H15FNO2+ — CID 121436548

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 Name1-ethyl-1-[(2-fluorophenyl)methyl]pyrrol-1-ium-2-carboxylic acid
PubChem CID121436548
Molecular FormulaC14H15FNO2+
Molecular Weight248.28 g/mol
Exact Mass248.11
IUPAC Name1-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
XLogP2.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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).