6-chloro-8-[3-(trifluoromethyl)phenyl]-7H-purine

C12H6ClF3N4 — CID 24903925

IUPAC6-chloro-8-[3-(trifluoromethyl)phenyl]-7H-purine
SMILESFC(F)(F)c1cccc(-c2nc3ncnc(Cl)c3[nH]2)c1
InChIInChI=1S/C12H6ClF3N4/c13-9-8-11(18-5-17-9)20-10(19-8)6-2-1-3-7(4-6)12(14,15)16/h1-5H,(H,17,18,19,20)
InChIKeyOASGSCGAQYGQKU-UHFFFAOYSA-N
MW298.66 g/mol
LogP3.69
Rot. Bonds1

About 6-chloro-8-[3-(trifluoromethyl)phenyl]-7H-purine

6-chloro-8-[3-(trifluoromethyl)phenyl]-7H-purine (PubChem CID 24903925) has the molecular formula C12H6ClF3N4 and a molecular weight of 298.66 g/mol. Its IUPAC name is 6-chloro-8-[3-(trifluoromethyl)phenyl]-7H-purine.

Molecular Properties

Compound Name6-chloro-8-[3-(trifluoromethyl)phenyl]-7H-purine
PubChem CID24903925
Molecular FormulaC12H6ClF3N4
Molecular Weight298.66 g/mol
Exact Mass298.02
IUPAC Name6-chloro-8-[3-(trifluoromethyl)phenyl]-7H-purine
SMILESFC(F)(F)c1cccc(-c2nc3ncnc(Cl)c3[nH]2)c1
InChIInChI=1S/C12H6ClF3N4/c13-9-8-11(18-5-17-9)20-10(19-8)6-2-1-3-7(4-6)12(14,15)16/h1-5H,(H,17,18,19,20)
InChIKeyOASGSCGAQYGQKU-UHFFFAOYSA-N
XLogP3.69
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-8-phenyl-7H-purine
CID 15363167
6-chloro-8-(3-methoxyphenyl)-7H-purine
CID 24903924
6-chloro-8-(6-chloro-3-pyridinyl)-7H-purine
CID 24904161
4,5-diiodo-2-[3-(trifluoromethyl)phenyl]-1H-imidazole
CID 67133332
5,6-difluoro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole
CID 60980278
6-chloro-8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purine
CID 118537728
5-[3-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 43164237
2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine
CID 23085660
8-[2-bromo-5-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 114608257
5-ethyl-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 63613617
2-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinoline
CID 14207820
1-chloro-8-methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine
CID 117252517

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[3-(trifluoromethyl)phenyl]-7H-purine?
The IUPAC name of 6-chloro-8-[3-(trifluoromethyl)phenyl]-7H-purine (CID 24903925) is 6-chloro-8-[3-(trifluoromethyl)phenyl]-7H-purine.
What is the SMILES notation for 6-chloro-8-[3-(trifluoromethyl)phenyl]-7H-purine?
The canonical SMILES for 6-chloro-8-[3-(trifluoromethyl)phenyl]-7H-purine is FC(F)(F)c1cccc(-c2nc3ncnc(Cl)c3[nH]2)c1.
What is the InChIKey of 6-chloro-8-[3-(trifluoromethyl)phenyl]-7H-purine?
The InChIKey is OASGSCGAQYGQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N4/c13-9-8-11(18-5-17-9)20-10(19-8)6-2-1-3-7(4-6)12(14,15)16/h1-5H,(H,17,18,19,20).
What are the key properties of 6-chloro-8-[3-(trifluoromethyl)phenyl]-7H-purine?
6-chloro-8-[3-(trifluoromethyl)phenyl]-7H-purine has a molecular weight of 298.66 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[3-(trifluoromethyl)phenyl]-7H-purine is sourced from PubChem (CID 24903925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).