2-chloro-6-[3-(trifluoromethyl)phenoxy]-7H-purine

C12H6ClF3N4O — CID 104786953

IUPAC2-chloro-6-[3-(trifluoromethyl)phenoxy]-7H-purine
SMILESFC(F)(F)c1cccc(Oc2nc(Cl)nc3nc[nH]c23)c1
InChIInChI=1S/C12H6ClF3N4O/c13-11-19-9-8(17-5-18-9)10(20-11)21-7-3-1-2-6(4-7)12(14,15)16/h1-5H,(H,17,18,19,20)
InChIKeyVDAIHYPDKIHYIY-UHFFFAOYSA-N
MW314.65 g/mol
LogP3.82
Rot. Bonds2

About 2-chloro-6-[3-(trifluoromethyl)phenoxy]-7H-purine

2-chloro-6-[3-(trifluoromethyl)phenoxy]-7H-purine (PubChem CID 104786953) has the molecular formula C12H6ClF3N4O and a molecular weight of 314.65 g/mol. Its IUPAC name is 2-chloro-6-[3-(trifluoromethyl)phenoxy]-7H-purine.

Molecular Properties

Compound Name2-chloro-6-[3-(trifluoromethyl)phenoxy]-7H-purine
PubChem CID104786953
Molecular FormulaC12H6ClF3N4O
Molecular Weight314.65 g/mol
Exact Mass314.02
IUPAC Name2-chloro-6-[3-(trifluoromethyl)phenoxy]-7H-purine
SMILESFC(F)(F)c1cccc(Oc2nc(Cl)nc3nc[nH]c23)c1
InChIInChI=1S/C12H6ClF3N4O/c13-11-19-9-8(17-5-18-9)10(20-11)21-7-3-1-2-6(4-7)12(14,15)16/h1-5H,(H,17,18,19,20)
InChIKeyVDAIHYPDKIHYIY-UHFFFAOYSA-N
XLogP3.82
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.65
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(trifluoromethyl)phenoxy]-7H-purine?
The IUPAC name of 2-chloro-6-[3-(trifluoromethyl)phenoxy]-7H-purine (CID 104786953) is 2-chloro-6-[3-(trifluoromethyl)phenoxy]-7H-purine.
What is the SMILES notation for 2-chloro-6-[3-(trifluoromethyl)phenoxy]-7H-purine?
The canonical SMILES for 2-chloro-6-[3-(trifluoromethyl)phenoxy]-7H-purine is FC(F)(F)c1cccc(Oc2nc(Cl)nc3nc[nH]c23)c1.
What is the InChIKey of 2-chloro-6-[3-(trifluoromethyl)phenoxy]-7H-purine?
The InChIKey is VDAIHYPDKIHYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N4O/c13-11-19-9-8(17-5-18-9)10(20-11)21-7-3-1-2-6(4-7)12(14,15)16/h1-5H,(H,17,18,19,20).
What are the key properties of 2-chloro-6-[3-(trifluoromethyl)phenoxy]-7H-purine?
2-chloro-6-[3-(trifluoromethyl)phenoxy]-7H-purine has a molecular weight of 314.65 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(trifluoromethyl)phenoxy]-7H-purine is sourced from PubChem (CID 104786953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).