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

C21H21BrF3N3O3 — CID 16833474

IUPAC2-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide
SMILESO=[N+]([O-])c1ccc(C2(O)C[N+]3=C(CCCCC3)N2c2cccc(C(F)(F)F)c2)cc1.[Br-]
InChIInChI=1S/C21H21F3N3O3.BrH/c22-21(23,24)16-5-4-6-18(13-16)26-19-7-2-1-3-12-25(19)14-20(26,28)15-8-10-17(11-9-15)27(29)30;/h4-6,8-11,13,28H,1-3,7,12,14H2;1H/q+1;/p-1
InChIKeyHVBXDQDTWMYSFE-UHFFFAOYSA-M
MW500.32 g/mol
LogP1.27
Rot. Bonds3

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

2-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide (PubChem CID 16833474) has the molecular formula C21H21BrF3N3O3 and a molecular weight of 500.32 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide
PubChem CID16833474
Molecular FormulaC21H21BrF3N3O3
Molecular Weight500.32 g/mol
Exact Mass499.07
IUPAC Name2-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide
SMILESO=[N+]([O-])c1ccc(C2(O)C[N+]3=C(CCCCC3)N2c2cccc(C(F)(F)F)c2)cc1.[Br-]
InChIInChI=1S/C21H21F3N3O3.BrH/c22-21(23,24)16-5-4-6-18(13-16)26-19-7-2-1-3-12-25(19)14-20(26,28)15-8-10-17(11-9-15)27(29)30;/h4-6,8-11,13,28H,1-3,7,12,14H2;1H/q+1;/p-1
InChIKeyHVBXDQDTWMYSFE-UHFFFAOYSA-M
XLogP1.27
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide?
The IUPAC name of 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) is 2-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide.
What is the SMILES notation for 2-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide?
The canonical SMILES for 2-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide is O=[N+]([O-])c1ccc(C2(O)C[N+]3=C(CCCCC3)N2c2cccc(C(F)(F)F)c2)cc1.[Br-].
What is the InChIKey of 2-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide?
The InChIKey is HVBXDQDTWMYSFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21F3N3O3.BrH/c22-21(23,24)16-5-4-6-18(13-16)26-19-7-2-1-3-12-25(19)14-20(26,28)15-8-10-17(11-9-15)27(29)30;/h4-6,8-11,13,28H,1-3,7,12,14H2;1H/q+1;/p-1.
What are the key properties of 2-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide?
2-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide has a molecular weight of 500.32 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide is sourced from PubChem (CID 16833474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).