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

C19H17BrF2N2S — CID 12005519

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
SMILESFC(F)Sc1ccc(-n2cc(-c3ccccc3)[n+]3c2CCC3)cc1.[Br-]
InChIInChI=1S/C19H17F2N2S.BrH/c20-19(21)24-16-10-8-15(9-11-16)23-13-17(14-5-2-1-3-6-14)22-12-4-7-18(22)23;/h1-3,5-6,8-11,13,19H,4,7,12H2;1H/q+1;/p-1
InChIKeyNPNCBEGPNLZPEQ-UHFFFAOYSA-M
MW423.33 g/mol
LogP1.70
Rot. Bonds4

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

1-[4-(difluoromethylsulfanyl)phenyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide (PubChem CID 12005519) has the molecular formula C19H17BrF2N2S and a molecular weight of 423.33 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
PubChem CID12005519
Molecular FormulaC19H17BrF2N2S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
SMILESFC(F)Sc1ccc(-n2cc(-c3ccccc3)[n+]3c2CCC3)cc1.[Br-]
InChIInChI=1S/C19H17F2N2S.BrH/c20-19(21)24-16-10-8-15(9-11-16)23-13-17(14-5-2-1-3-6-14)22-12-4-7-18(22)23;/h1-3,5-6,8-11,13,19H,4,7,12H2;1H/q+1;/p-1
InChIKeyNPNCBEGPNLZPEQ-UHFFFAOYSA-M
XLogP1.70
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 51.70
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-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide (CID 12005519) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide is FC(F)Sc1ccc(-n2cc(-c3ccccc3)[n+]3c2CCC3)cc1.[Br-].
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The InChIKey is NPNCBEGPNLZPEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17F2N2S.BrH/c20-19(21)24-16-10-8-15(9-11-16)23-13-17(14-5-2-1-3-6-14)22-12-4-7-18(22)23;/h1-3,5-6,8-11,13,19H,4,7,12H2;1H/q+1;/p-1.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
1-[4-(difluoromethylsulfanyl)phenyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide has a molecular weight of 423.33 g/mol, XLogP of 1.70, 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-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide is sourced from PubChem (CID 12005519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).