3-[4-(difluoromethoxy)phenyl]-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide

C20H21BrF2N2O2 — CID 18553164

IUPAC3-[4-(difluoromethoxy)phenyl]-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
SMILESOC1(c2ccc(OC(F)F)cc2)CN(c2ccccc2)C2=[N+]1CCCC2.[Br-]
InChIInChI=1S/C20H21F2N2O2.BrH/c21-19(22)26-17-11-9-15(10-12-17)20(25)14-23(16-6-2-1-3-7-16)18-8-4-5-13-24(18)20;/h1-3,6-7,9-12,19,25H,4-5,8,13-14H2;1H/q+1;/p-1
InChIKeyHFOKQVKEVFFCNF-UHFFFAOYSA-M
MW439.30 g/mol
LogP0.55
Rot. Bonds4

About 3-[4-(difluoromethoxy)phenyl]-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide

3-[4-(difluoromethoxy)phenyl]-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide (PubChem CID 18553164) has the molecular formula C20H21BrF2N2O2 and a molecular weight of 439.30 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
PubChem CID18553164
Molecular FormulaC20H21BrF2N2O2
Molecular Weight439.30 g/mol
Exact Mass438.08
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
SMILESOC1(c2ccc(OC(F)F)cc2)CN(c2ccccc2)C2=[N+]1CCCC2.[Br-]
InChIInChI=1S/C20H21F2N2O2.BrH/c21-19(22)26-17-11-9-15(10-12-17)20(25)14-23(16-6-2-1-3-7-16)18-8-4-5-13-24(18)20;/h1-3,6-7,9-12,19,25H,4-5,8,13-14H2;1H/q+1;/p-1
InChIKeyHFOKQVKEVFFCNF-UHFFFAOYSA-M
XLogP0.55
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(difluoromethoxy)phenyl]-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide (CID 18553164) is 3-[4-(difluoromethoxy)phenyl]-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide is OC1(c2ccc(OC(F)F)cc2)CN(c2ccccc2)C2=[N+]1CCCC2.[Br-].
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide?
The InChIKey is HFOKQVKEVFFCNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21F2N2O2.BrH/c21-19(22)26-17-11-9-15(10-12-17)20(25)14-23(16-6-2-1-3-7-16)18-8-4-5-13-24(18)20;/h1-3,6-7,9-12,19,25H,4-5,8,13-14H2;1H/q+1;/p-1.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide?
3-[4-(difluoromethoxy)phenyl]-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide has a molecular weight of 439.30 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide is sourced from PubChem (CID 18553164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).