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

C21H19BrF4N2 — CID 21176810

IUPAC2-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESFc1ccc(-c2c[n+]3c(n2-c2cccc(C(F)(F)F)c2)CCCCC3)cc1.[Br-]
InChIInChI=1S/C21H19F4N2.BrH/c22-17-10-8-15(9-11-17)19-14-26-12-3-1-2-7-20(26)27(19)18-6-4-5-16(13-18)21(23,24)25;/h4-6,8-11,13-14H,1-3,7,12H2;1H/q+1;/p-1
InChIKeyWGLGZDBTOARGIC-UHFFFAOYSA-M
MW455.29 g/mol
LogP2.32
Rot. Bonds2

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

2-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (PubChem CID 21176810) has the molecular formula C21H19BrF4N2 and a molecular weight of 455.29 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
PubChem CID21176810
Molecular FormulaC21H19BrF4N2
Molecular Weight455.29 g/mol
Exact Mass454.07
IUPAC Name2-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESFc1ccc(-c2c[n+]3c(n2-c2cccc(C(F)(F)F)c2)CCCCC3)cc1.[Br-]
InChIInChI=1S/C21H19F4N2.BrH/c22-17-10-8-15(9-11-17)19-14-26-12-3-1-2-7-20(26)27(19)18-6-4-5-16(13-18)21(23,24)25;/h4-6,8-11,13-14H,1-3,7,12H2;1H/q+1;/p-1
InChIKeyWGLGZDBTOARGIC-UHFFFAOYSA-M
XLogP2.32
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
CID 21176882
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
3-[5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate
CID 7278885
3-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 51362120
6-(2,4-difluorophenyl)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]quinazoline-2,4-dione
CID 171392025
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
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
(3S)-3,5-bis(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 7209562
2-[(4-fluorophenyl)methyl]-4-[(4-piperidin-1-ylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine
CID 67016120
3-[(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3539645

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The IUPAC name of 2-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (CID 21176810) is 2-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The canonical SMILES for 2-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is Fc1ccc(-c2c[n+]3c(n2-c2cccc(C(F)(F)F)c2)CCCCC3)cc1.[Br-].
What is the InChIKey of 2-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The InChIKey is WGLGZDBTOARGIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19F4N2.BrH/c22-17-10-8-15(9-11-17)19-14-26-12-3-1-2-7-20(26)27(19)18-6-4-5-16(13-18)21(23,24)25;/h4-6,8-11,13-14H,1-3,7,12H2;1H/q+1;/p-1.
What are the key properties of 2-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
2-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide has a molecular weight of 455.29 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is sourced from PubChem (CID 21176810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).