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

C22H24BrF3N2O2 — CID 45052948

IUPAC3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESCOc1ccc(C2(O)CN(c3cccc(C(F)(F)F)c3)C3=[N+]2CCCCC3)cc1.[Br-]
InChIInChI=1S/C22H24F3N2O2.BrH/c1-29-19-11-9-16(10-12-19)21(28)15-26(20-8-3-2-4-13-27(20)21)18-7-5-6-17(14-18)22(23,24)25;/h5-7,9-12,14,28H,2-4,8,13,15H2,1H3;1H/q+1;/p-1
InChIKeyKFTFDFOKVCBZOS-UHFFFAOYSA-M
MW485.34 g/mol
LogP1.37
Rot. Bonds3

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

3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (PubChem CID 45052948) has the molecular formula C22H24BrF3N2O2 and a molecular weight of 485.34 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-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-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
PubChem CID45052948
Molecular FormulaC22H24BrF3N2O2
Molecular Weight485.34 g/mol
Exact Mass484.10
IUPAC Name3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESCOc1ccc(C2(O)CN(c3cccc(C(F)(F)F)c3)C3=[N+]2CCCCC3)cc1.[Br-]
InChIInChI=1S/C22H24F3N2O2.BrH/c1-29-19-11-9-16(10-12-19)21(28)15-26(20-8-3-2-4-13-27(20)21)18-7-5-6-17(14-18)22(23,24)25;/h5-7,9-12,14,28H,2-4,8,13,15H2,1H3;1H/q+1;/p-1
InChIKeyKFTFDFOKVCBZOS-UHFFFAOYSA-M
XLogP1.37
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 51.37
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-methoxyphenyl)-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-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (CID 45052948) is 3-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is COc1ccc(C2(O)CN(c3cccc(C(F)(F)F)c3)C3=[N+]2CCCCC3)cc1.[Br-].
What is the InChIKey of 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The InChIKey is KFTFDFOKVCBZOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24F3N2O2.BrH/c1-29-19-11-9-16(10-12-19)21(28)15-26(20-8-3-2-4-13-27(20)21)18-7-5-6-17(14-18)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-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
3-(4-methoxyphenyl)-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 485.34 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-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 45052948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).