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

C20H19BrF2N2S — CID 12005517

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
SMILESCc1ccc(-c2cn(-c3ccc(SC(F)F)cc3)c3[n+]2CCC3)cc1.[Br-]
InChIInChI=1S/C20H19F2N2S.BrH/c1-14-4-6-15(7-5-14)18-13-24(19-3-2-12-23(18)19)16-8-10-17(11-9-16)25-20(21)22;/h4-11,13,20H,2-3,12H2,1H3;1H/q+1;/p-1
InChIKeySSGFPXPKFDEYLX-UHFFFAOYSA-M
MW437.35 g/mol
LogP2.01
Rot. Bonds4

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

1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide (PubChem CID 12005517) has the molecular formula C20H19BrF2N2S and a molecular weight of 437.35 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
PubChem CID12005517
Molecular FormulaC20H19BrF2N2S
Molecular Weight437.35 g/mol
Exact Mass436.04
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
SMILESCc1ccc(-c2cn(-c3ccc(SC(F)F)cc3)c3[n+]2CCC3)cc1.[Br-]
InChIInChI=1S/C20H19F2N2S.BrH/c1-14-4-6-15(7-5-14)18-13-24(19-3-2-12-23(18)19)16-8-10-17(11-9-16)25-20(21)22;/h4-11,13,20H,2-3,12H2,1H3;1H/q+1;/p-1
InChIKeySSGFPXPKFDEYLX-UHFFFAOYSA-M
XLogP2.01
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 52.01
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 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide (CID 12005517) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide is Cc1ccc(-c2cn(-c3ccc(SC(F)F)cc3)c3[n+]2CCC3)cc1.[Br-].
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The InChIKey is SSGFPXPKFDEYLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19F2N2S.BrH/c1-14-4-6-15(7-5-14)18-13-24(19-3-2-12-23(18)19)16-8-10-17(11-9-16)25-20(21)22;/h4-11,13,20H,2-3,12H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide has a molecular weight of 437.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide is sourced from PubChem (CID 12005517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).