8-[2-fluoro-3-(trifluoromethyl)phenyl]-7H-purin-6-amine

C12H7F4N5 — CID 114608409

IUPAC8-[2-fluoro-3-(trifluoromethyl)phenyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(-c3cccc(C(F)(F)F)c3F)[nH]c12
InChIInChI=1S/C12H7F4N5/c13-7-5(2-1-3-6(7)12(14,15)16)10-20-8-9(17)18-4-19-11(8)21-10/h1-4H,(H3,17,18,19,20,21)
InChIKeyIUXNYYPJOXXKPY-UHFFFAOYSA-N
MW297.22 g/mol
LogP2.76
Rot. Bonds1

About 8-[2-fluoro-3-(trifluoromethyl)phenyl]-7H-purin-6-amine

8-[2-fluoro-3-(trifluoromethyl)phenyl]-7H-purin-6-amine (PubChem CID 114608409) has the molecular formula C12H7F4N5 and a molecular weight of 297.22 g/mol. Its IUPAC name is 8-[2-fluoro-3-(trifluoromethyl)phenyl]-7H-purin-6-amine.

Molecular Properties

Compound Name8-[2-fluoro-3-(trifluoromethyl)phenyl]-7H-purin-6-amine
PubChem CID114608409
Molecular FormulaC12H7F4N5
Molecular Weight297.22 g/mol
Exact Mass297.06
IUPAC Name8-[2-fluoro-3-(trifluoromethyl)phenyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(-c3cccc(C(F)(F)F)c3F)[nH]c12
InChIInChI=1S/C12H7F4N5/c13-7-5(2-1-3-6(7)12(14,15)16)10-20-8-9(17)18-4-19-11(8)21-10/h1-4H,(H3,17,18,19,20,21)
InChIKeyIUXNYYPJOXXKPY-UHFFFAOYSA-N
XLogP2.76
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 114608201
8-quinolin-8-yl-7H-purin-6-amine
CID 114608195
8-[2-bromo-5-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 114608257
8-(2-ethylphenyl)-7H-purin-6-amine
CID 114608258
8-pyren-1-yl-7H-purin-6-amine
CID 16732486
8-[5-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-amine
CID 114909132
8-(trifluoromethyl)-7H-purin-6-amine
CID 3635406
8-(2-bromofuran-3-yl)-7H-purin-6-amine
CID 106854955
6-(6-amino-7H-purin-8-yl)-1H-pyridin-2-one
CID 114040234
8-quinolin-4-yl-7H-purin-6-amine
CID 114608196
8-(5-amino-2-chlorophenyl)-7H-purin-6-amine
CID 114607833
8-(2-amino-5-chlorophenyl)-7H-purin-6-amine
CID 114607883

Frequently Asked Questions

What is the IUPAC name of 8-[2-fluoro-3-(trifluoromethyl)phenyl]-7H-purin-6-amine?
The IUPAC name of 8-[2-fluoro-3-(trifluoromethyl)phenyl]-7H-purin-6-amine (CID 114608409) is 8-[2-fluoro-3-(trifluoromethyl)phenyl]-7H-purin-6-amine.
What is the SMILES notation for 8-[2-fluoro-3-(trifluoromethyl)phenyl]-7H-purin-6-amine?
The canonical SMILES for 8-[2-fluoro-3-(trifluoromethyl)phenyl]-7H-purin-6-amine is Nc1ncnc2nc(-c3cccc(C(F)(F)F)c3F)[nH]c12.
What is the InChIKey of 8-[2-fluoro-3-(trifluoromethyl)phenyl]-7H-purin-6-amine?
The InChIKey is IUXNYYPJOXXKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4N5/c13-7-5(2-1-3-6(7)12(14,15)16)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-fluoro-3-(trifluoromethyl)phenyl]-7H-purin-6-amine?
8-[2-fluoro-3-(trifluoromethyl)phenyl]-7H-purin-6-amine has a molecular weight of 297.22 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-fluoro-3-(trifluoromethyl)phenyl]-7H-purin-6-amine is sourced from PubChem (CID 114608409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).