3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide

C22H24BrF3N2O — CID 45135182

IUPAC3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESCc1ccc(C2(O)CN(c3cccc(C(F)(F)F)c3)C3=[N+]2CCCCC3)cc1.[Br-]
InChIInChI=1S/C22H24F3N2O.BrH/c1-16-9-11-17(12-10-16)21(28)15-26(20-8-3-2-4-13-27(20)21)19-7-5-6-18(14-19)22(23,24)25;/h5-7,9-12,14,28H,2-4,8,13,15H2,1H3;1H/q+1;/p-1
InChIKeyWQCPYHUTDXOQJI-UHFFFAOYSA-M
MW469.35 g/mol
LogP1.67
Rot. Bonds2

About 3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide

3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (PubChem CID 45135182) has the molecular formula C22H24BrF3N2O and a molecular weight of 469.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
PubChem CID45135182
Molecular FormulaC22H24BrF3N2O
Molecular Weight469.35 g/mol
Exact Mass468.10
IUPAC Name3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESCc1ccc(C2(O)CN(c3cccc(C(F)(F)F)c3)C3=[N+]2CCCCC3)cc1.[Br-]
InChIInChI=1S/C22H24F3N2O.BrH/c1-16-9-11-17(12-10-16)21(28)15-26(20-8-3-2-4-13-27(20)21)19-7-5-6-18(14-19)22(23,24)25;/h5-7,9-12,14,28H,2-4,8,13,15H2,1H3;1H/q+1;/p-1
InChIKeyWQCPYHUTDXOQJI-UHFFFAOYSA-M
XLogP1.67
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 45052948
3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 3474053
3-(4-ethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 45135183
(3S)-3-[4-(difluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 34882863
3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 3809655
3-(4-ethoxyphenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 18553260
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 4651910
(3R)-1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031093
1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
CID 18553191
(3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031122
2-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide
CID 16833474
3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 4086505

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The IUPAC name of 3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (CID 45135182) is 3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.
What is the SMILES notation for 3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The canonical SMILES for 3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is Cc1ccc(C2(O)CN(c3cccc(C(F)(F)F)c3)C3=[N+]2CCCCC3)cc1.[Br-].
What is the InChIKey of 3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The InChIKey is WQCPYHUTDXOQJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24F3N2O.BrH/c1-16-9-11-17(12-10-16)21(28)15-26(20-8-3-2-4-13-27(20)21)19-7-5-6-18(14-19)22(23,24)25;/h5-7,9-12,14,28H,2-4,8,13,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide has a molecular weight of 469.35 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is sourced from PubChem (CID 45135182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).