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

C19H17Cl2FN2 — CID 45132315

IUPAC1-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
SMILESFc1ccc(-c2c[n+](Cc3cccc(Cl)c3)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C19H17ClFN2.ClH/c20-16-4-1-3-14(11-16)12-22-13-18(23-10-2-5-19(22)23)15-6-8-17(21)9-7-15;/h1,3-4,6-9,11,13H,2,5,10,12H2;1H/q+1;/p-1
InChIKeyJCACSKPEASHQOJ-UHFFFAOYSA-M
MW363.26 g/mol
LogP1.23
Rot. Bonds3

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

1-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride (PubChem CID 45132315) has the molecular formula C19H17Cl2FN2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
PubChem CID45132315
Molecular FormulaC19H17Cl2FN2
Molecular Weight363.26 g/mol
Exact Mass362.08
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
SMILESFc1ccc(-c2c[n+](Cc3cccc(Cl)c3)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C19H17ClFN2.ClH/c20-16-4-1-3-14(11-16)12-22-13-18(23-10-2-5-19(22)23)15-6-8-17(21)9-7-15;/h1,3-4,6-9,11,13H,2,5,10,12H2;1H/q+1;/p-1
InChIKeyJCACSKPEASHQOJ-UHFFFAOYSA-M
XLogP1.23
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 51.23
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-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride (CID 45132315) is 1-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride is Fc1ccc(-c2c[n+](Cc3cccc(Cl)c3)c3n2CCC3)cc1.[Cl-].
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
The InChIKey is JCACSKPEASHQOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17ClFN2.ClH/c20-16-4-1-3-14(11-16)12-22-13-18(23-10-2-5-19(22)23)15-6-8-17(21)9-7-15;/h1,3-4,6-9,11,13H,2,5,10,12H2;1H/q+1;/p-1.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
1-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride has a molecular weight of 363.26 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride is sourced from PubChem (CID 45132315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).