3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium

C20H20FN2+ — CID 942525

IUPAC3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESCc1ccc(C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1
InChIInChI=1S/C20H20FN2/c1-15-4-6-16(7-5-15)13-22-14-19(23-12-2-3-20(22)23)17-8-10-18(21)11-9-17/h4-11,14H,2-3,12-13H2,1H3/q+1
InChIKeyGUKBEEZJPOIOST-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.88
Rot. Bonds3

About 3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium

3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (PubChem CID 942525) has the molecular formula C20H20FN2+ and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
PubChem CID942525
Molecular FormulaC20H20FN2+
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESCc1ccc(C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1
InChIInChI=1S/C20H20FN2/c1-15-4-6-16(7-5-15)13-22-14-19(23-12-2-3-20(22)23)17-8-10-18(21)11-9-17/h4-11,14H,2-3,12-13H2,1H3/q+1
InChIKeyGUKBEEZJPOIOST-UHFFFAOYSA-N
XLogP3.88
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The IUPAC name of 3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (CID 942525) is 3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The canonical SMILES for 3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is Cc1ccc(C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The InChIKey is GUKBEEZJPOIOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN2/c1-15-4-6-16(7-5-15)13-22-14-19(23-12-2-3-20(22)23)17-8-10-18(21)11-9-17/h4-11,14H,2-3,12-13H2,1H3/q+1.
What are the key properties of 3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium has a molecular weight of 307.39 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is sourced from PubChem (CID 942525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).