2-(2,3-difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium

C20H13F5N3O+ — CID 90960675

IUPAC2-(2,3-difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium
SMILESFc1cccc(-c2nc3cc[n+](Cc4ccc(OC(F)(F)F)cc4)cc3[nH]2)c1F
InChIInChI=1S/C20H12F5N3O/c21-15-3-1-2-14(18(15)22)19-26-16-8-9-28(11-17(16)27-19)10-12-4-6-13(7-5-12)29-20(23,24)25/h1-9,11H,10H2/p+1
InChIKeyQTYBVTHJXSKUBV-UHFFFAOYSA-O
MW406.33 g/mol
LogP4.74
Rot. Bonds4

About 2-(2,3-difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium

2-(2,3-difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium (PubChem CID 90960675) has the molecular formula C20H13F5N3O+ and a molecular weight of 406.33 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium
PubChem CID90960675
Molecular FormulaC20H13F5N3O+
Molecular Weight406.33 g/mol
Exact Mass406.10
IUPAC Name2-(2,3-difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium
SMILESFc1cccc(-c2nc3cc[n+](Cc4ccc(OC(F)(F)F)cc4)cc3[nH]2)c1F
InChIInChI=1S/C20H12F5N3O/c21-15-3-1-2-14(18(15)22)19-26-16-8-9-28(11-17(16)27-19)10-12-4-6-13(7-5-12)29-20(23,24)25/h1-9,11H,10H2/p+1
InChIKeyQTYBVTHJXSKUBV-UHFFFAOYSA-O
XLogP4.74
TPSA41.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-difluorophenyl)-5-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium
CID 91049488
8-(2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-7H-purin-1-ium
CID 91057392
3-[4-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]phenyl]benzonitrile
CID 91614976
2-(2,3-difluorophenyl)-5-[(2-fluoro-4-phenylphenyl)methyl]-3H-imidazo[4,5-c]pyridin-5-ium
CID 90838191
5-chloro-2-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3-benzoxazole
CID 91005759
2-(4-chlorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,3,4-oxadiazole
CID 90695641
3-(4-chloro-2-fluorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole
CID 91432388
3-(4-chloro-3-fluorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole
CID 90843169
2-(2,3-difluorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium
CID 90950035
2-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole
CID 168554031
2-naphthalen-1-yl-6-(trifluoromethoxy)-1H-benzimidazole
CID 155599071
5-[[4-[4-bromo-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium
CID 91394205

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium?
The IUPAC name of 2-(2,3-difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium (CID 90960675) is 2-(2,3-difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium.
What is the SMILES notation for 2-(2,3-difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium?
The canonical SMILES for 2-(2,3-difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium is Fc1cccc(-c2nc3cc[n+](Cc4ccc(OC(F)(F)F)cc4)cc3[nH]2)c1F.
What is the InChIKey of 2-(2,3-difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium?
The InChIKey is QTYBVTHJXSKUBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H12F5N3O/c21-15-3-1-2-14(18(15)22)19-26-16-8-9-28(11-17(16)27-19)10-12-4-6-13(7-5-12)29-20(23,24)25/h1-9,11H,10H2/p+1.
What are the key properties of 2-(2,3-difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium?
2-(2,3-difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium has a molecular weight of 406.33 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium is sourced from PubChem (CID 90960675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).