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

C21H21F2N2O+ — CID 1387702

IUPAC2-[4-(difluoromethoxy)phenyl]-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILESFC(F)Oc1ccc(-c2c[n+]3c(n2-c2ccccc2)CCCCC3)cc1
InChIInChI=1S/C21H21F2N2O/c22-21(23)26-18-12-10-16(11-13-18)19-15-24-14-6-2-5-9-20(24)25(19)17-7-3-1-4-8-17/h1,3-4,7-8,10-13,15,21H,2,5-6,9,14H2/q+1
InChIKeyGIUKQCJYGIWLDY-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.76
Rot. Bonds4

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

2-[4-(difluoromethoxy)phenyl]-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium (PubChem CID 1387702) has the molecular formula C21H21F2N2O+ and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
PubChem CID1387702
Molecular FormulaC21H21F2N2O+
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name2-[4-(difluoromethoxy)phenyl]-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILESFC(F)Oc1ccc(-c2c[n+]3c(n2-c2ccccc2)CCCCC3)cc1
InChIInChI=1S/C21H21F2N2O/c22-21(23)26-18-12-10-16(11-13-18)19-15-24-14-6-2-5-9-20(24)25(19)17-7-3-1-4-8-17/h1,3-4,7-8,10-13,15,21H,2,5-6,9,14H2/q+1
InChIKeyGIUKQCJYGIWLDY-UHFFFAOYSA-N
XLogP4.76
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Metodesnitazene
CID 26412
2-(4-Methoxyphenyl)imidazo[1,2-a]pyridine
CID 694963
2-(4-Ethoxyphenyl)imidazo[1,2-a]pyridine
CID 720519
2-(4-Propoxyphenyl)imidazo[1,2-a]pyridine
CID 2876085
5-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-amine
CID 1132944
5-(4-Methoxyphenyl)-2-phenyl-1H-imidazole
CID 12024852
4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1H-imidazole
CID 6539900
1-(4-Methoxybenzyl)-5-phenyl-1H-imidazole
CID 45103811
2-(4-(4-(Trifluoromethoxy)phenyl)-1H-imidazol-2-yl)propan-2-amine
CID 65459349
2-[4-(3-Piperidin-1-yl-propoxy)-phenyl]-5,6,7,8-tetrahydro-imidazo[1,2-a]pyridine
CID 9840856
12-Benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 11761265
2-[4-[3-(Azepan-1-yl)propoxy]-2-methylphenyl]-7-methylimidazo[1,2-a]pyridine
CID 22390950

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium (CID 1387702) is 2-[4-(difluoromethoxy)phenyl]-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium is FC(F)Oc1ccc(-c2c[n+]3c(n2-c2ccccc2)CCCCC3)cc1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The InChIKey is GIUKQCJYGIWLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N2O/c22-21(23)26-18-12-10-16(11-13-18)19-15-24-14-6-2-5-9-20(24)25(19)17-7-3-1-4-8-17/h1,3-4,7-8,10-13,15,21H,2,5-6,9,14H2/q+1.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
2-[4-(difluoromethoxy)phenyl]-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium has a molecular weight of 355.41 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium is sourced from PubChem (CID 1387702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).