2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium

C21H20F3N2+ — CID 21176882

IUPAC2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILESFC(F)(F)c1cccc(-n2c(-c3ccccc3)c[n+]3c2CCCCC3)c1
InChIInChI=1S/C21H20F3N2/c22-21(23,24)17-10-7-11-18(14-17)26-19(16-8-3-1-4-9-16)15-25-13-6-2-5-12-20(25)26/h1,3-4,7-11,14-15H,2,5-6,12-13H2/q+1
InChIKeyNWIFEDQYWBECBY-UHFFFAOYSA-N
MW357.40 g/mol
LogP5.18
Rot. Bonds2

About 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium

2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium (PubChem CID 21176882) has the molecular formula C21H20F3N2+ and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium.

Molecular Properties

Compound Name2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
PubChem CID21176882
Molecular FormulaC21H20F3N2+
Molecular Weight357.40 g/mol
Exact Mass357.16
IUPAC Name2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILESFC(F)(F)c1cccc(-n2c(-c3ccccc3)c[n+]3c2CCCCC3)c1
InChIInChI=1S/C21H20F3N2/c22-21(23,24)17-10-7-11-18(14-17)26-19(16-8-3-1-4-9-16)15-25-13-6-2-5-12-20(25)26/h1,3-4,7-11,14-15H,2,5-6,12-13H2/q+1
InChIKeyNWIFEDQYWBECBY-UHFFFAOYSA-N
XLogP5.18
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.40
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
CID 21176810
2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium;hydrobromide
CID 126956899
2-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
CID 21178761
2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide
CID 126956852
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
1-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-4-ium
CID 3276398
1-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
CID 21178759
7-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane
CID 123494904
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide
CID 126958327
5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium
CID 2386120
9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 62713403
1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 71287829

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The IUPAC name of 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium (CID 21176882) is 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium.
What is the SMILES notation for 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The canonical SMILES for 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium is FC(F)(F)c1cccc(-n2c(-c3ccccc3)c[n+]3c2CCCCC3)c1.
What is the InChIKey of 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The InChIKey is NWIFEDQYWBECBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N2/c22-21(23,24)17-10-7-11-18(14-17)26-19(16-8-3-1-4-9-16)15-25-13-6-2-5-12-20(25)26/h1,3-4,7-11,14-15H,2,5-6,12-13H2/q+1.
What are the key properties of 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium has a molecular weight of 357.40 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium is sourced from PubChem (CID 21176882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).