3-(4-fluorophenyl)-1-methyl-2,5-dihydropyrrole;oxalic acid

C13H14FNO4 — CID 44579362

IUPAC3-(4-fluorophenyl)-1-methyl-2,5-dihydropyrrole;oxalic acid
SMILESCN1CC=C(c2ccc(F)cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H12FN.C2H2O4/c1-13-7-6-10(8-13)9-2-4-11(12)5-3-9;3-1(4)2(5)6/h2-6H,7-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyYVVDVLVKMICRCG-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.31
Rot. Bonds1

About 3-(4-fluorophenyl)-1-methyl-2,5-dihydropyrrole;oxalic acid

3-(4-fluorophenyl)-1-methyl-2,5-dihydropyrrole;oxalic acid (PubChem CID 44579362) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methyl-2,5-dihydropyrrole;oxalic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methyl-2,5-dihydropyrrole;oxalic acid
PubChem CID44579362
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name3-(4-fluorophenyl)-1-methyl-2,5-dihydropyrrole;oxalic acid
SMILESCN1CC=C(c2ccc(F)cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H12FN.C2H2O4/c1-13-7-6-10(8-13)9-2-4-11(12)5-3-9;3-1(4)2(5)6/h2-6H,7-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyYVVDVLVKMICRCG-UHFFFAOYSA-N
XLogP1.31
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-methyl-2,5-dihydropyrrole;oxalic acid?
The IUPAC name of 3-(4-fluorophenyl)-1-methyl-2,5-dihydropyrrole;oxalic acid (CID 44579362) is 3-(4-fluorophenyl)-1-methyl-2,5-dihydropyrrole;oxalic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methyl-2,5-dihydropyrrole;oxalic acid?
The canonical SMILES for 3-(4-fluorophenyl)-1-methyl-2,5-dihydropyrrole;oxalic acid is CN1CC=C(c2ccc(F)cc2)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-(4-fluorophenyl)-1-methyl-2,5-dihydropyrrole;oxalic acid?
The InChIKey is YVVDVLVKMICRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN.C2H2O4/c1-13-7-6-10(8-13)9-2-4-11(12)5-3-9;3-1(4)2(5)6/h2-6H,7-8H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-(4-fluorophenyl)-1-methyl-2,5-dihydropyrrole;oxalic acid?
3-(4-fluorophenyl)-1-methyl-2,5-dihydropyrrole;oxalic acid has a molecular weight of 267.26 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methyl-2,5-dihydropyrrole;oxalic acid is sourced from PubChem (CID 44579362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).