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

C19H16Cl2FN2+ — CID 1397021

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESFc1ccc(-c2c[n+](Cc3ccc(Cl)cc3Cl)c3n2CCC3)cc1
InChIInChI=1S/C19H16Cl2FN2/c20-15-6-3-14(17(21)10-15)11-23-12-18(24-9-1-2-19(23)24)13-4-7-16(22)8-5-13/h3-8,10,12H,1-2,9,11H2/q+1
InChIKeyUITNDLUCARTXSV-UHFFFAOYSA-N
MW362.26 g/mol
LogP4.88
Rot. Bonds3

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

1-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (PubChem CID 1397021) has the molecular formula C19H16Cl2FN2+ and a molecular weight of 362.26 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
PubChem CID1397021
Molecular FormulaC19H16Cl2FN2+
Molecular Weight362.26 g/mol
Exact Mass361.07
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESFc1ccc(-c2c[n+](Cc3ccc(Cl)cc3Cl)c3n2CCC3)cc1
InChIInChI=1S/C19H16Cl2FN2/c20-15-6-3-14(17(21)10-15)11-23-12-18(24-9-1-2-19(23)24)13-4-7-16(22)8-5-13/h3-8,10,12H,1-2,9,11H2/q+1
InChIKeyUITNDLUCARTXSV-UHFFFAOYSA-N
XLogP4.88
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 54.88
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 1-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (CID 1397021) is 1-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is Fc1ccc(-c2c[n+](Cc3ccc(Cl)cc3Cl)c3n2CCC3)cc1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The InChIKey is UITNDLUCARTXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FN2/c20-15-6-3-14(17(21)10-15)11-23-12-18(24-9-1-2-19(23)24)13-4-7-16(22)8-5-13/h3-8,10,12H,1-2,9,11H2/q+1.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
1-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium has a molecular weight of 362.26 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is sourced from PubChem (CID 1397021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).