8-[2-bromo-5-(trifluoromethyl)phenyl]-7H-purin-6-amine

C12H7BrF3N5 — CID 114608257

IUPAC8-[2-bromo-5-(trifluoromethyl)phenyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(-c3cc(C(F)(F)F)ccc3Br)[nH]c12
InChIInChI=1S/C12H7BrF3N5/c13-7-2-1-5(12(14,15)16)3-6(7)10-20-8-9(17)18-4-19-11(8)21-10/h1-4H,(H3,17,18,19,20,21)
InChIKeyPDGNBRYZQPURQB-UHFFFAOYSA-N
MW358.12 g/mol
LogP3.38
Rot. Bonds1

About 8-[2-bromo-5-(trifluoromethyl)phenyl]-7H-purin-6-amine

8-[2-bromo-5-(trifluoromethyl)phenyl]-7H-purin-6-amine (PubChem CID 114608257) has the molecular formula C12H7BrF3N5 and a molecular weight of 358.12 g/mol. Its IUPAC name is 8-[2-bromo-5-(trifluoromethyl)phenyl]-7H-purin-6-amine.

Molecular Properties

Compound Name8-[2-bromo-5-(trifluoromethyl)phenyl]-7H-purin-6-amine
PubChem CID114608257
Molecular FormulaC12H7BrF3N5
Molecular Weight358.12 g/mol
Exact Mass356.98
IUPAC Name8-[2-bromo-5-(trifluoromethyl)phenyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(-c3cc(C(F)(F)F)ccc3Br)[nH]c12
InChIInChI=1S/C12H7BrF3N5/c13-7-2-1-5(12(14,15)16)3-6(7)10-20-8-9(17)18-4-19-11(8)21-10/h1-4H,(H3,17,18,19,20,21)
InChIKeyPDGNBRYZQPURQB-UHFFFAOYSA-N
XLogP3.38
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.12
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-[5-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-amine
CID 114909132
8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 114608201
2-(6-amino-7H-purin-8-yl)-5-bromophenol
CID 137003589
8-[2-fluoro-3-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 114608409
8-(2-bromofuran-3-yl)-7H-purin-6-amine
CID 106854955
8-(3-bromo-2-chlorophenyl)-7H-purin-6-amine
CID 114608330
8-(trifluoromethyl)-7H-purin-6-amine
CID 3635406
8-(5-amino-2-chlorophenyl)-7H-purin-6-amine
CID 114607833
8-(2-amino-5-chlorophenyl)-7H-purin-6-amine
CID 114607883
8-(3,5-dimethylphenyl)-7H-purin-6-amine
CID 114608308
8-(4-amino-3-methylphenyl)-7H-purin-6-amine
CID 114608073
8-(2-ethylphenyl)-7H-purin-6-amine
CID 114608258

Frequently Asked Questions

What is the IUPAC name of 8-[2-bromo-5-(trifluoromethyl)phenyl]-7H-purin-6-amine?
The IUPAC name of 8-[2-bromo-5-(trifluoromethyl)phenyl]-7H-purin-6-amine (CID 114608257) is 8-[2-bromo-5-(trifluoromethyl)phenyl]-7H-purin-6-amine.
What is the SMILES notation for 8-[2-bromo-5-(trifluoromethyl)phenyl]-7H-purin-6-amine?
The canonical SMILES for 8-[2-bromo-5-(trifluoromethyl)phenyl]-7H-purin-6-amine is Nc1ncnc2nc(-c3cc(C(F)(F)F)ccc3Br)[nH]c12.
What is the InChIKey of 8-[2-bromo-5-(trifluoromethyl)phenyl]-7H-purin-6-amine?
The InChIKey is PDGNBRYZQPURQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF3N5/c13-7-2-1-5(12(14,15)16)3-6(7)10-20-8-9(17)18-4-19-11(8)21-10/h1-4H,(H3,17,18,19,20,21).
What are the key properties of 8-[2-bromo-5-(trifluoromethyl)phenyl]-7H-purin-6-amine?
8-[2-bromo-5-(trifluoromethyl)phenyl]-7H-purin-6-amine has a molecular weight of 358.12 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-bromo-5-(trifluoromethyl)phenyl]-7H-purin-6-amine is sourced from PubChem (CID 114608257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).