3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid

C11H10FNO2 — CID 64680605

IUPAC3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(N2CC=CC2)c1
InChIInChI=1S/C11H10FNO2/c12-9-4-3-8(11(14)15)7-10(9)13-5-1-2-6-13/h1-4,7H,5-6H2,(H,14,15)
InChIKeyQKMUFINVFRSLIO-UHFFFAOYSA-N
MW207.20 g/mol
LogP1.90
Rot. Bonds2

About 3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid

3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid (PubChem CID 64680605) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid
PubChem CID64680605
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(N2CC=CC2)c1
InChIInChI=1S/C11H10FNO2/c12-9-4-3-8(11(14)15)7-10(9)13-5-1-2-6-13/h1-4,7H,5-6H2,(H,14,15)
InChIKeyQKMUFINVFRSLIO-UHFFFAOYSA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid
CID 82537634
3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid
CID 79694414
3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid
CID 64683147
3-(2,5-dioxopyrrolidin-1-yl)-4-fluorobenzoic acid
CID 60828364
3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid
CID 164879214
3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid
CID 107409437
3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid
CID 43826185
3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid
CID 60828530
3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid
CID 61326992
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
3-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-4-fluorobenzoic acid
CID 62930025
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid
CID 103979266

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid?
The IUPAC name of 3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid (CID 64680605) is 3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(N2CC=CC2)c1.
What is the InChIKey of 3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid?
The InChIKey is QKMUFINVFRSLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c12-9-4-3-8(11(14)15)7-10(9)13-5-1-2-6-13/h1-4,7H,5-6H2,(H,14,15).
What are the key properties of 3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid?
3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid has a molecular weight of 207.20 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 64680605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).