8-(2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-7H-purin-1-ium

C19H12F5N4O+ — CID 91057392

IUPAC8-(2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-7H-purin-1-ium
SMILESFc1cccc(-c2nc3nc[n+](Cc4ccc(OC(F)(F)F)cc4)cc3[nH]2)c1F
InChIInChI=1S/C19H11F5N4O/c20-14-3-1-2-13(16(14)21)17-26-15-9-28(10-25-18(15)27-17)8-11-4-6-12(7-5-11)29-19(22,23)24/h1-7,9-10H,8H2/p+1
InChIKeyYANPKHCQOQRARG-UHFFFAOYSA-O
MW407.32 g/mol
LogP4.14
Rot. Bonds4

About 8-(2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-7H-purin-1-ium

8-(2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-7H-purin-1-ium (PubChem CID 91057392) has the molecular formula C19H12F5N4O+ and a molecular weight of 407.32 g/mol. Its IUPAC name is 8-(2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-7H-purin-1-ium.

Molecular Properties

Compound Name8-(2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-7H-purin-1-ium
PubChem CID91057392
Molecular FormulaC19H12F5N4O+
Molecular Weight407.32 g/mol
Exact Mass407.09
IUPAC Name8-(2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-7H-purin-1-ium
SMILESFc1cccc(-c2nc3nc[n+](Cc4ccc(OC(F)(F)F)cc4)cc3[nH]2)c1F
InChIInChI=1S/C19H11F5N4O/c20-14-3-1-2-13(16(14)21)17-26-15-9-28(10-25-18(15)27-17)8-11-4-6-12(7-5-11)29-19(22,23)24/h1-7,9-10H,8H2/p+1
InChIKeyYANPKHCQOQRARG-UHFFFAOYSA-O
XLogP4.14
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-(2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-7H-purin-1-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-(2,3-difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium
CID 90960675
2-(2,3-difluorophenyl)-5-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium
CID 91049488
1,2-difluoro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 118854668
3-[4-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]phenyl]benzonitrile
CID 91614976
5-[[4-[4-bromo-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium
CID 91394205
2-(2,3-difluorophenyl)-4-fluoro-1H-benzimidazole
CID 64723548
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
2-(2,3-difluorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium
CID 90950035
2-naphthalen-1-yl-6-(trifluoromethoxy)-1H-benzimidazole
CID 155599071
2-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole
CID 168554031
2-(2,3-difluorophenyl)-5-[(2-fluoro-4-phenylphenyl)methyl]-3H-imidazo[4,5-c]pyridin-5-ium
CID 90838191
1,2-difluoro-3-[3-(trifluoromethoxy)phenyl]benzene
CID 22355337

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-7H-purin-1-ium?
The IUPAC name of 8-(2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-7H-purin-1-ium (CID 91057392) is 8-(2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-7H-purin-1-ium.
What is the SMILES notation for 8-(2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-7H-purin-1-ium?
The canonical SMILES for 8-(2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-7H-purin-1-ium is Fc1cccc(-c2nc3nc[n+](Cc4ccc(OC(F)(F)F)cc4)cc3[nH]2)c1F.
What is the InChIKey of 8-(2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-7H-purin-1-ium?
The InChIKey is YANPKHCQOQRARG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H11F5N4O/c20-14-3-1-2-13(16(14)21)17-26-15-9-28(10-25-18(15)27-17)8-11-4-6-12(7-5-11)29-19(22,23)24/h1-7,9-10H,8H2/p+1.
What are the key properties of 8-(2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-7H-purin-1-ium?
8-(2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-7H-purin-1-ium has a molecular weight of 407.32 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-7H-purin-1-ium is sourced from PubChem (CID 91057392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).