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

C12H8F3N5 — CID 114608201

IUPAC8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(-c3ccccc3C(F)(F)F)[nH]c12
InChIInChI=1S/C12H8F3N5/c13-12(14,15)7-4-2-1-3-6(7)10-19-8-9(16)17-5-18-11(8)20-10/h1-5H,(H3,16,17,18,19,20)
InChIKeyMKRRUAVKYUFPKP-UHFFFAOYSA-N
MW279.22 g/mol
LogP2.62
Rot. Bonds1

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

8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine (PubChem CID 114608201) has the molecular formula C12H8F3N5 and a molecular weight of 279.22 g/mol. Its IUPAC name is 8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine.

Molecular Properties

Compound Name8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine
PubChem CID114608201
Molecular FormulaC12H8F3N5
Molecular Weight279.22 g/mol
Exact Mass279.07
IUPAC Name8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(-c3ccccc3C(F)(F)F)[nH]c12
InChIInChI=1S/C12H8F3N5/c13-12(14,15)7-4-2-1-3-6(7)10-19-8-9(16)17-5-18-11(8)20-10/h1-5H,(H3,16,17,18,19,20)
InChIKeyMKRRUAVKYUFPKP-UHFFFAOYSA-N
XLogP2.62
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine?
The IUPAC name of 8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine (CID 114608201) is 8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine.
What is the SMILES notation for 8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine?
The canonical SMILES for 8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine is Nc1ncnc2nc(-c3ccccc3C(F)(F)F)[nH]c12.
What is the InChIKey of 8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine?
The InChIKey is MKRRUAVKYUFPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5/c13-12(14,15)7-4-2-1-3-6(7)10-19-8-9(16)17-5-18-11(8)20-10/h1-5H,(H3,16,17,18,19,20).
What are the key properties of 8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine?
8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine has a molecular weight of 279.22 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine is sourced from PubChem (CID 114608201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).