N-fluoro-N-(2,3,4-trifluoro-5-nitrophenyl)-7H-purin-2-amine

C11H4F4N6O2 — CID 142671261

IUPACN-fluoro-N-(2,3,4-trifluoro-5-nitrophenyl)-7H-purin-2-amine
SMILESO=[N+]([O-])c1cc(N(F)c2ncc3[nH]cnc3n2)c(F)c(F)c1F
InChIInChI=1S/C11H4F4N6O2/c12-7-5(1-6(21(22)23)8(13)9(7)14)20(15)11-16-2-4-10(19-11)18-3-17-4/h1-3H,(H,16,17,18,19)
InChIKeyARHULPYUMJSEMY-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.70
Rot. Bonds3

About N-fluoro-N-(2,3,4-trifluoro-5-nitrophenyl)-7H-purin-2-amine

N-fluoro-N-(2,3,4-trifluoro-5-nitrophenyl)-7H-purin-2-amine (PubChem CID 142671261) has the molecular formula C11H4F4N6O2 and a molecular weight of 328.19 g/mol. Its IUPAC name is N-fluoro-N-(2,3,4-trifluoro-5-nitrophenyl)-7H-purin-2-amine.

Molecular Properties

Compound NameN-fluoro-N-(2,3,4-trifluoro-5-nitrophenyl)-7H-purin-2-amine
PubChem CID142671261
Molecular FormulaC11H4F4N6O2
Molecular Weight328.19 g/mol
Exact Mass328.03
IUPAC NameN-fluoro-N-(2,3,4-trifluoro-5-nitrophenyl)-7H-purin-2-amine
SMILESO=[N+]([O-])c1cc(N(F)c2ncc3[nH]cnc3n2)c(F)c(F)c1F
InChIInChI=1S/C11H4F4N6O2/c12-7-5(1-6(21(22)23)8(13)9(7)14)20(15)11-16-2-4-10(19-11)18-3-17-4/h1-3H,(H,16,17,18,19)
InChIKeyARHULPYUMJSEMY-UHFFFAOYSA-N
XLogP2.70
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-fluoro-6-nitro-1H-benzimidazole
CID 162773242
N,N-diethyl-7H-purin-2-amine
CID 22916630
N-but-3-en-2-yl-N-methyl-7H-purin-2-amine
CID 139835145
5-chloro-7-nitro-1H-imidazo[4,5-b]pyridine
CID 5375533
2-(7H-purin-2-yl)prop-2-enoic acid
CID 175072639
7H-purine-2-carboxylic acid;hydrochloride
CID 162322232
2,3,4-trifluoro-5-nitrophenol
CID 131582853
2-chloro-7H-purine;hydrobromide
CID 172776309
6-methyl-4-nitro-1H-benzimidazole
CID 46707907
N-methyl-N-(1,3-thiazol-5-ylmethyl)-7H-purin-2-amine
CID 166381501
7H-purine-2-sulfonamide
CID 3276405
dihydroxy(oxo)phosphanium;2-ethenyl-7H-purine
CID 67035770

Frequently Asked Questions

What is the IUPAC name of N-fluoro-N-(2,3,4-trifluoro-5-nitrophenyl)-7H-purin-2-amine?
The IUPAC name of N-fluoro-N-(2,3,4-trifluoro-5-nitrophenyl)-7H-purin-2-amine (CID 142671261) is N-fluoro-N-(2,3,4-trifluoro-5-nitrophenyl)-7H-purin-2-amine.
What is the SMILES notation for N-fluoro-N-(2,3,4-trifluoro-5-nitrophenyl)-7H-purin-2-amine?
The canonical SMILES for N-fluoro-N-(2,3,4-trifluoro-5-nitrophenyl)-7H-purin-2-amine is O=[N+]([O-])c1cc(N(F)c2ncc3[nH]cnc3n2)c(F)c(F)c1F.
What is the InChIKey of N-fluoro-N-(2,3,4-trifluoro-5-nitrophenyl)-7H-purin-2-amine?
The InChIKey is ARHULPYUMJSEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F4N6O2/c12-7-5(1-6(21(22)23)8(13)9(7)14)20(15)11-16-2-4-10(19-11)18-3-17-4/h1-3H,(H,16,17,18,19).
What are the key properties of N-fluoro-N-(2,3,4-trifluoro-5-nitrophenyl)-7H-purin-2-amine?
N-fluoro-N-(2,3,4-trifluoro-5-nitrophenyl)-7H-purin-2-amine has a molecular weight of 328.19 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-fluoro-N-(2,3,4-trifluoro-5-nitrophenyl)-7H-purin-2-amine is sourced from PubChem (CID 142671261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).