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

C20H20ClFN2 — CID 44662530

IUPAC1-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
SMILESCc1ccc(-c2c[n+](Cc3ccc(F)cc3)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C20H20FN2.ClH/c1-15-4-8-17(9-5-15)19-14-22(20-3-2-12-23(19)20)13-16-6-10-18(21)11-7-16;/h4-11,14H,2-3,12-13H2,1H3;1H/q+1;/p-1
InChIKeyICMPNSQDIRUVRX-UHFFFAOYSA-M
MW342.85 g/mol
LogP0.89
Rot. Bonds3

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

1-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride (PubChem CID 44662530) has the molecular formula C20H20ClFN2 and a molecular weight of 342.85 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
PubChem CID44662530
Molecular FormulaC20H20ClFN2
Molecular Weight342.85 g/mol
Exact Mass342.13
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
SMILESCc1ccc(-c2c[n+](Cc3ccc(F)cc3)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C20H20FN2.ClH/c1-15-4-8-17(9-5-15)19-14-22(20-3-2-12-23(19)20)13-16-6-10-18(21)11-7-16;/h4-11,14H,2-3,12-13H2,1H3;1H/q+1;/p-1
InChIKeyICMPNSQDIRUVRX-UHFFFAOYSA-M
XLogP0.89
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 50.89
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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Related Compounds

1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
CID 44661475
1-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
CID 45132315
2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetonitrile
CID 942530
1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide
CID 44662656
N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44661734
2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
CID 1415081
1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
CID 44661087
1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone
CID 34319491
3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide
CID 12005787
N-(2-fluorophenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride
CID 131666359
methyl 4-[(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl)methyl]benzoate
CID 24998206
N-(2-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
CID 2010861

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride (CID 44662530) is 1-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride is Cc1ccc(-c2c[n+](Cc3ccc(F)cc3)c3n2CCC3)cc1.[Cl-].
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
The InChIKey is ICMPNSQDIRUVRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20FN2.ClH/c1-15-4-8-17(9-5-15)19-14-22(20-3-2-12-23(19)20)13-16-6-10-18(21)11-7-16;/h4-11,14H,2-3,12-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
1-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride has a molecular weight of 342.85 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride is sourced from PubChem (CID 44662530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).