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

C19H17ClFN2+ — CID 938624

IUPAC1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESFc1ccc(-c2c[n+](Cc3ccc(Cl)cc3)c3n2CCC3)cc1
InChIInChI=1S/C19H17ClFN2/c20-16-7-3-14(4-8-16)12-22-13-18(23-11-1-2-19(22)23)15-5-9-17(21)10-6-15/h3-10,13H,1-2,11-12H2/q+1
InChIKeyLGXCEXVZSPVMJN-UHFFFAOYSA-N
MW327.81 g/mol
LogP4.23
Rot. Bonds3

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

1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (PubChem CID 938624) has the molecular formula C19H17ClFN2+ and a molecular weight of 327.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
PubChem CID938624
Molecular FormulaC19H17ClFN2+
Molecular Weight327.81 g/mol
Exact Mass327.11
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESFc1ccc(-c2c[n+](Cc3ccc(Cl)cc3)c3n2CCC3)cc1
InChIInChI=1S/C19H17ClFN2/c20-16-7-3-14(4-8-16)12-22-13-18(23-11-1-2-19(22)23)15-5-9-17(21)10-6-15/h3-10,13H,1-2,11-12H2/q+1
InChIKeyLGXCEXVZSPVMJN-UHFFFAOYSA-N
XLogP4.23
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.23
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-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (CID 938624) is 1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is Fc1ccc(-c2c[n+](Cc3ccc(Cl)cc3)c3n2CCC3)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The InChIKey is LGXCEXVZSPVMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN2/c20-16-7-3-14(4-8-16)12-22-13-18(23-11-1-2-19(22)23)15-5-9-17(21)10-6-15/h3-10,13H,1-2,11-12H2/q+1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium has a molecular weight of 327.81 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is sourced from PubChem (CID 938624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).