6-(3-bromo-5-fluorophenoxy)-2-chloro-7H-purine

C11H5BrClFN4O — CID 104697450

IUPAC6-(3-bromo-5-fluorophenoxy)-2-chloro-7H-purine
SMILESFc1cc(Br)cc(Oc2nc(Cl)nc3nc[nH]c23)c1
InChIInChI=1S/C11H5BrClFN4O/c12-5-1-6(14)3-7(2-5)19-10-8-9(16-4-15-8)17-11(13)18-10/h1-4H,(H,15,16,17,18)
InChIKeyKVNDKNRHUZHJEC-UHFFFAOYSA-N
MW343.54 g/mol
LogP3.70
Rot. Bonds2

About 6-(3-bromo-5-fluorophenoxy)-2-chloro-7H-purine

6-(3-bromo-5-fluorophenoxy)-2-chloro-7H-purine (PubChem CID 104697450) has the molecular formula C11H5BrClFN4O and a molecular weight of 343.54 g/mol. Its IUPAC name is 6-(3-bromo-5-fluorophenoxy)-2-chloro-7H-purine.

Molecular Properties

Compound Name6-(3-bromo-5-fluorophenoxy)-2-chloro-7H-purine
PubChem CID104697450
Molecular FormulaC11H5BrClFN4O
Molecular Weight343.54 g/mol
Exact Mass341.93
IUPAC Name6-(3-bromo-5-fluorophenoxy)-2-chloro-7H-purine
SMILESFc1cc(Br)cc(Oc2nc(Cl)nc3nc[nH]c23)c1
InChIInChI=1S/C11H5BrClFN4O/c12-5-1-6(14)3-7(2-5)19-10-8-9(16-4-15-8)17-11(13)18-10/h1-4H,(H,15,16,17,18)
InChIKeyKVNDKNRHUZHJEC-UHFFFAOYSA-N
XLogP3.70
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-(3-chlorophenoxy)-7H-purine
CID 104786941
2-chloro-6-(3,4-dimethylphenoxy)-7H-purine
CID 113453013
2-chloro-6-(3-chloro-2-fluorophenoxy)-7H-purine
CID 116688984
2-chloro-6-[3-(trifluoromethyl)phenoxy]-7H-purine
CID 104786953
2-(3-bromo-5-fluorophenoxy)-4,6-dichloro-1,3,5-triazine
CID 81332174
2-chloro-6-(5-chloro-2-methylphenoxy)-7H-purine
CID 104787024
4-(3-bromo-5-fluorophenoxy)-5-iodo-1H-pyrimidin-6-one
CID 114574406
2-chloro-6-(2,3,5-trimethylphenoxy)-7H-purine
CID 104786959
2,6-dichloro-7H-purine
CID 10750289
2-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-7H-purine
CID 104786973
3-(3-bromo-5-fluorophenoxy)-1H-pyrazin-2-one
CID 114570741
2-chloro-6-[(4-chlorophenyl)methoxy]-7H-purine
CID 86188206

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-5-fluorophenoxy)-2-chloro-7H-purine?
The IUPAC name of 6-(3-bromo-5-fluorophenoxy)-2-chloro-7H-purine (CID 104697450) is 6-(3-bromo-5-fluorophenoxy)-2-chloro-7H-purine.
What is the SMILES notation for 6-(3-bromo-5-fluorophenoxy)-2-chloro-7H-purine?
The canonical SMILES for 6-(3-bromo-5-fluorophenoxy)-2-chloro-7H-purine is Fc1cc(Br)cc(Oc2nc(Cl)nc3nc[nH]c23)c1.
What is the InChIKey of 6-(3-bromo-5-fluorophenoxy)-2-chloro-7H-purine?
The InChIKey is KVNDKNRHUZHJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrClFN4O/c12-5-1-6(14)3-7(2-5)19-10-8-9(16-4-15-8)17-11(13)18-10/h1-4H,(H,15,16,17,18).
What are the key properties of 6-(3-bromo-5-fluorophenoxy)-2-chloro-7H-purine?
6-(3-bromo-5-fluorophenoxy)-2-chloro-7H-purine has a molecular weight of 343.54 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-5-fluorophenoxy)-2-chloro-7H-purine is sourced from PubChem (CID 104697450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).