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

C19H16BrClF2N2S — CID 12005569

IUPAC3-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
SMILESFC(F)Sc1ccc(-n2cc(-c3ccc(Cl)cc3)[n+]3c2CCC3)cc1.[Br-]
InChIInChI=1S/C19H16ClF2N2S.BrH/c20-14-5-3-13(4-6-14)17-12-24(18-2-1-11-23(17)18)15-7-9-16(10-8-15)25-19(21)22;/h3-10,12,19H,1-2,11H2;1H/q+1;/p-1
InChIKeyITGQQZHDMHYXLF-UHFFFAOYSA-M
MW457.77 g/mol
LogP2.35
Rot. Bonds4

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

3-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide (PubChem CID 12005569) has the molecular formula C19H16BrClF2N2S and a molecular weight of 457.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
PubChem CID12005569
Molecular FormulaC19H16BrClF2N2S
Molecular Weight457.77 g/mol
Exact Mass455.99
IUPAC Name3-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
SMILESFC(F)Sc1ccc(-n2cc(-c3ccc(Cl)cc3)[n+]3c2CCC3)cc1.[Br-]
InChIInChI=1S/C19H16ClF2N2S.BrH/c20-14-5-3-13(4-6-14)17-12-24(18-2-1-11-23(17)18)15-7-9-16(10-8-15)25-19(21)22;/h3-10,12,19H,1-2,11H2;1H/q+1;/p-1
InChIKeyITGQQZHDMHYXLF-UHFFFAOYSA-M
XLogP2.35
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.77
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The IUPAC name of 3-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide (CID 12005569) is 3-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The canonical SMILES for 3-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide is FC(F)Sc1ccc(-n2cc(-c3ccc(Cl)cc3)[n+]3c2CCC3)cc1.[Br-].
What is the InChIKey of 3-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The InChIKey is ITGQQZHDMHYXLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16ClF2N2S.BrH/c20-14-5-3-13(4-6-14)17-12-24(18-2-1-11-23(17)18)15-7-9-16(10-8-15)25-19(21)22;/h3-10,12,19H,1-2,11H2;1H/q+1;/p-1.
What are the key properties of 3-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
3-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide has a molecular weight of 457.77 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide is sourced from PubChem (CID 12005569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).