8-[4-bromo-3-(trifluoromethyl)phenyl]-7H-purine

C12H6BrF3N4 — CID 114402525

IUPAC8-[4-bromo-3-(trifluoromethyl)phenyl]-7H-purine
SMILESFC(F)(F)c1cc(-c2nc3ncncc3[nH]2)ccc1Br
InChIInChI=1S/C12H6BrF3N4/c13-8-2-1-6(3-7(8)12(14,15)16)10-19-9-4-17-5-18-11(9)20-10/h1-5H,(H,17,18,19,20)
InChIKeyTWEOTQTWRPURQA-UHFFFAOYSA-N
MW343.11 g/mol
LogP3.80
Rot. Bonds1

About 8-[4-bromo-3-(trifluoromethyl)phenyl]-7H-purine

8-[4-bromo-3-(trifluoromethyl)phenyl]-7H-purine (PubChem CID 114402525) has the molecular formula C12H6BrF3N4 and a molecular weight of 343.11 g/mol. Its IUPAC name is 8-[4-bromo-3-(trifluoromethyl)phenyl]-7H-purine.

Molecular Properties

Compound Name8-[4-bromo-3-(trifluoromethyl)phenyl]-7H-purine
PubChem CID114402525
Molecular FormulaC12H6BrF3N4
Molecular Weight343.11 g/mol
Exact Mass341.97
IUPAC Name8-[4-bromo-3-(trifluoromethyl)phenyl]-7H-purine
SMILESFC(F)(F)c1cc(-c2nc3ncncc3[nH]2)ccc1Br
InChIInChI=1S/C12H6BrF3N4/c13-8-2-1-6(3-7(8)12(14,15)16)10-19-9-4-17-5-18-11(9)20-10/h1-5H,(H,17,18,19,20)
InChIKeyTWEOTQTWRPURQA-UHFFFAOYSA-N
XLogP3.80
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.11
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-(5-bromo-3-pyridinyl)-7H-purine
CID 114402746
8-(4-methylsulfanylphenyl)-7H-purine
CID 114402617
4-(7H-purin-8-yl)pyridin-2-amine
CID 114402124
2-[4-methyl-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-6-amine
CID 66867376
2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-1H-imidazo[4,5-b]pyridine
CID 79791283
8-[5-(trifluoromethyl)-2-pyridinyl]-7H-purine
CID 114909130
2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-6-amine
CID 66868091
8-(2-bromo-6-fluorophenyl)-7H-purine
CID 114560138
8-(3-fluoro-4-propan-2-yloxyphenyl)-7H-purine
CID 167832358
8-(4-cyclopropylphenyl)-7H-purine
CID 167906113
8-thiophen-3-yl-7H-purine
CID 114402602
3-chloro-5-(7H-purin-8-yl)phenol
CID 167797751

Frequently Asked Questions

What is the IUPAC name of 8-[4-bromo-3-(trifluoromethyl)phenyl]-7H-purine?
The IUPAC name of 8-[4-bromo-3-(trifluoromethyl)phenyl]-7H-purine (CID 114402525) is 8-[4-bromo-3-(trifluoromethyl)phenyl]-7H-purine.
What is the SMILES notation for 8-[4-bromo-3-(trifluoromethyl)phenyl]-7H-purine?
The canonical SMILES for 8-[4-bromo-3-(trifluoromethyl)phenyl]-7H-purine is FC(F)(F)c1cc(-c2nc3ncncc3[nH]2)ccc1Br.
What is the InChIKey of 8-[4-bromo-3-(trifluoromethyl)phenyl]-7H-purine?
The InChIKey is TWEOTQTWRPURQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF3N4/c13-8-2-1-6(3-7(8)12(14,15)16)10-19-9-4-17-5-18-11(9)20-10/h1-5H,(H,17,18,19,20).
What are the key properties of 8-[4-bromo-3-(trifluoromethyl)phenyl]-7H-purine?
8-[4-bromo-3-(trifluoromethyl)phenyl]-7H-purine has a molecular weight of 343.11 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-bromo-3-(trifluoromethyl)phenyl]-7H-purine is sourced from PubChem (CID 114402525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).